Structural Complex
Chemical ID: A1CDC
IUPAC Name: (8R)-N-{3-(difluoromethyl)-1-[(1S,4R)-4-({4-[(3-{1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxo-2,3-dihydro-1H-1,3-benzimidazol-4-yl}prop-2-yn-1-yl)oxy]piperidin-1-yl}methyl)cyclohexyl]-1H-pyrazol-4-yl}-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CC[C@H](n2c(=O)[nH]c3c(C#CCOC4CCN(C[C@H]5CC[C@H](n6cc(NC(=O)c7cnn8ccc(N9C[C@H]%10C[C@@H]9CO%10)nc78)cn6)CC5)CC4)cccc32)C(=O)N1
InChI: InChI=1S/C42H47N11O6/c54-37-11-10-35(41(56)47-37)53-34-5-1-3-27(38(34)48-42(53)57)4-2-18-58-31-12-15-49(16-13-31)22-26-6-8-29(9-7-26)52-23-28(20-43-52)45-40(55)33-21-44-51-17-14-36(46-39(33)51)50-24-32-19-30(50)25-59-32/h1,3,5,14,17,20-21,23,26,29-32,35H,6-13,15-16,18-19,22,24-25H2,(H,45,55)(H,48,57)(H,47,54,56)/t26-,29-,30-,32-,35+/m1/s1
InChI Key: CMUAENMRCORSOJ-SCBTULPTSA-N
Physiochemical Descriptor:
Formula: C44 H49 F2 N11 O6
Molecular weight: 865.927
Hydrogen Bond Acceptor: 15
Hydrogen Bond Donor: 2
Rotatable Bonds: 11
Heavy Atoms: 63
Systematic name
Program Version Descriptor
ACDLabs 14.52 (8R)-N-{3-(difluoromethyl)-1-[(1S,4R)-4-({4-[(3-{1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxo-2,3-dihydro-1H-1,3-benzimidazol-4-yl}prop-2-yn-1-yl)oxy]piperidin-1-yl}methyl)cyclohexyl]-1H-pyrazol-4-yl}-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
OpenEye OEToolkits 3.1.0.0 ~{N}-[3-[bis(fluoranyl)methyl]-1-[4-[[4-[3-[1-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-3-methyl-2-oxidanylidene-benzimidazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1~{R},4~{R})-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C1NC(=O)CCC1N1c2cccc(C#CCOC3CCN(CC3)CC3CCC(CC3)n3cc(NC(=O)c4cnn5ccc(nc45)N4CC5CC4CO5)c(n3)C(F)F)c2N(C)C1=O
InChI InChI 1.06 InChI=1S/C44H49F2N11O6/c1-52-39-27(4-2-6-34(39)57(44(52)61)35-11-12-37(58)50-43(35)60)5-3-19-62-30-13-16-53(17-14-30)22-26-7-9-28(10-8-26)56-24-33(38(51-56)40(45)46)48-42(59)32-21-47-55-18-15-36(49-41(32)55)54-23-31-20-29(54)25-63-31/h2,4,6,15,18,21,24,26,28-31,35,40H,7-14,16-17,19-20,22-23,25H2,1H3,(H,48,59)(H,50,58,60)/t26-,28-,29-,31-,35+/m1/s1
InChIKey InChI 1.06 NQGKNAVUMAHSQN-XEHJMLHCSA-N
SMILES_CANONICAL CACTVS 3.385 CN1C(=O)N([C@H]2CCC(=O)NC2=O)c3cccc(C#CCO[C@@H]4CCN(CC4)C[C@H]5CC[C@@H](CC5)n6cc(NC(=O)c7cnn8ccc(nc78)N9C[C@H]%10C[C@@H]9CO%10)c(n6)C(F)F)c13
SMILES CACTVS 3.385 CN1C(=O)N([CH]2CCC(=O)NC2=O)c3cccc(C#CCO[CH]4CCN(CC4)C[CH]5CC[CH](CC5)n6cc(NC(=O)c7cnn8ccc(nc78)N9C[CH]%10C[CH]9CO%10)c(n6)C(F)F)c13
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CN1c2c(cccc2N(C1=O)[C@H]3CCC(=O)NC3=O)C#CCOC4CCN(CC4)CC5CCC(CC5)n6cc(c(n6)C(F)F)NC(=O)c7cnn8c7nc(cc8)N9C[C@H]1C[C@@H]9CO1
SMILES OpenEye OEToolkits 3.1.0.0 CN1c2c(cccc2N(C1=O)C3CCC(=O)NC3=O)C#CCOC4CCN(CC4)CC5CCC(CC5)n6cc(c(n6)C(F)F)NC(=O)c7cnn8c7nc(cc8)N9CC1CC9CO1
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