Structural Complex
Chemical ID: A1E3H
IUPAC Name: ~{N}-[4-[(2~{S})-2-[2-[4-[2-(3-cyanophenyl)ethanoyl]piperazin-1-yl]ethyl]piperidin-1-yl]sulfonylphenyl]-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1ccc(S(=O)(=O)N2CCCC[C@H]2CCN2CCN(C(=O)Cc3ccccc3)CC2)cc1)c1ccn[nH]1
InChI: InChI=1S/C29H36N6O4S/c36-28(22-23-6-2-1-3-7-23)34-20-18-33(19-21-34)17-14-25-8-4-5-16-35(25)40(38,39)26-11-9-24(10-12-26)31-29(37)27-13-15-30-32-27/h1-3,6-7,9-13,15,25H,4-5,8,14,16-22H2,(H,30,32)(H,31,37)/t25-/m0/s1
InChI Key: FRLFKUFVQHPFHJ-VWLOTQADSA-N
Physiochemical Descriptor:
Formula: C32 H36 F3 N7 O4 S
Molecular weight: 671.733
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 1
Rotatable Bonds: 10
Heavy Atoms: 47
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-[4-[(2~{S})-2-[2-[4-[2-(3-cyanophenyl)ethanoyl]piperazin-1-yl]ethyl]piperidin-1-yl]sulfonylphenyl]-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C32H36F3N7O4S/c1-39-28(21-29(38-39)32(33,34)35)31(44)37-25-8-10-27(11-9-25)47(45,46)42-13-3-2-7-26(42)12-14-40-15-17-41(18-16-40)30(43)20-23-5-4-6-24(19-23)22-36/h4-6,8-11,19,21,26H,2-3,7,12-18,20H2,1H3,(H,37,44)/t26-/m0/s1
InChIKey InChI 1.06 CLCNSLNFHBHTJG-SANMLTNESA-N
SMILES_CANONICAL CACTVS 3.385 Cn1nc(cc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCCC[C@H]3CCN4CCN(CC4)C(=O)Cc5cccc(c5)C#N)C(F)(F)F
SMILES CACTVS 3.385 Cn1nc(cc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCCC[CH]3CCN4CCN(CC4)C(=O)Cc5cccc(c5)C#N)C(F)(F)F
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cn1c(cc(n1)C(F)(F)F)C(=O)Nc2ccc(cc2)S(=O)(=O)N3CCCC[C@H]3CCN4CCN(CC4)C(=O)Cc5cccc(c5)C#N
SMILES OpenEye OEToolkits 2.0.7 Cn1c(cc(n1)C(F)(F)F)C(=O)Nc2ccc(cc2)S(=O)(=O)N3CCCCC3CCN4CCN(CC4)C(=O)Cc5cccc(c5)C#N
Feedback Form
Name
Email
Institute
Feedback