Structural Complex
Chemical ID: A1C68
IUPAC Name: 4-{3-(cyanomethyl)-3-[(4M)-3',5'-dimethyl-1H,1'H-[4,4'-bipyrazol]-1-yl]azetidin-1-yl}-2,5-difluoro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc(N2CC(n3cc(-c4cn[nH]c4)cn3)C2)cc1
InChI: InChI=1S/C15H15N5/c1-2-4-14(5-3-1)19-10-15(11-19)20-9-13(8-18-20)12-6-16-17-7-12/h1-9,15H,10-11H2,(H,16,17)
InChI Key: ACEIERLLYUOLJE-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C23 H22 F5 N7 O
Molecular weight: 507.459
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 2
Rotatable Bonds: 9
Heavy Atoms: 36
Systematic name
Program Version Descriptor
ACDLabs 14.52 4-{3-(cyanomethyl)-3-[(4M)-3',5'-dimethyl-1H,1'H-[4,4'-bipyrazol]-1-yl]azetidin-1-yl}-2,5-difluoro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide
OpenEye OEToolkits 3.1.0.0 4-[3-(cyanomethyl)-3-[4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)pyrazol-1-yl]azetidin-1-yl]-2,5-bis(fluoranyl)-~{N}-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]benzamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 Cc1n[NH]c(C)c1c1cnn(c1)C1(CC#N)CN(C1)c1cc(F)c(cc1F)C(=O)NC(C)C(F)(F)F
InChI InChI 1.06 InChI=1S/C23H22F5N7O/c1-12-20(13(2)33-32-12)15-8-30-35(9-15)22(4-5-29)10-34(11-22)19-7-17(24)16(6-18(19)25)21(36)31-14(3)23(26,27)28/h6-9,14H,4,10-11H2,1-3H3,(H,31,36)(H,32,33)/t14-/m0/s1
InChIKey InChI 1.06 MSGYSFWCPOBHEV-AWEZNQCLSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@H](NC(=O)c1cc(F)c(cc1F)N2CC(CC#N)(C2)n3cc(cn3)c4c(C)[nH]nc4C)C(F)(F)F
SMILES CACTVS 3.385 C[CH](NC(=O)c1cc(F)c(cc1F)N2CC(CC#N)(C2)n3cc(cn3)c4c(C)[nH]nc4C)C(F)(F)F
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1c(c(n[nH]1)C)c2cnn(c2)C3(CN(C3)c4cc(c(cc4F)C(=O)N[C@@H](C)C(F)(F)F)F)CC#N
SMILES OpenEye OEToolkits 3.1.0.0 Cc1c(c(n[nH]1)C)c2cnn(c2)C3(CN(C3)c4cc(c(cc4F)C(=O)NC(C)C(F)(F)F)F)CC#N
Chemical Database Mapping
Database Reference ID
DrugBank DB18855
PubChem 86280672
SureChEMBL SCHEMBL16240136
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