Structural Complex
Chemical ID: O27
IUPAC Name: N-[(3R)-pyrrolidin-3-yl]-2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Formal Charge: 0
Type: peptide-like
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Cn1ncc2c1CCCC2)Nc1sc2c(c1C(=O)N[C@@H]1CCNC1)CCCC2
InChI: InChI=1S/C22H29N5O2S/c28-19(13-27-17-7-3-1-5-14(17)11-24-27)26-22-20(16-6-2-4-8-18(16)30-22)21(29)25-15-9-10-23-12-15/h11,15,23H,1-10,12-13H2,(H,25,29)(H,26,28)/t15-/m1/s1
InChI Key: BALJOLPIJUTTEU-OAHLLOKOSA-N
Physiochemical Descriptor:
Formula: C23 H28 F3 N5 O2 S
Molecular weight: 495.561
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 3
Rotatable Bonds: 5
Heavy Atoms: 34
Systematic name
Program Version Descriptor
ACDLabs 12.01 N-[(3R)-pyrrolidin-3-yl]-2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
OpenEye OEToolkits 1.7.6 N-[(3R)-pyrrolidin-3-yl]-2-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 FC(F)(F)c1nn(c2c1CCCC2)CC(=O)Nc3sc5c(c3C(=O)NC4CCNC4)CCCC5
InChI InChI 1.03 InChI=1S/C23H28F3N5O2S/c24-23(25,26)20-14-5-1-3-7-16(14)31(30-20)12-18(32)29-22-19(15-6-2-4-8-17(15)34-22)21(33)28-13-9-10-27-11-13/h13,27H,1-12H2,(H,28,33)(H,29,32)/t13-/m1/s1
InChIKey InChI 1.03 CFYCEUGQUDABFL-CYBMUJFWSA-N
SMILES_CANONICAL CACTVS 3.370 FC(F)(F)c1nn(CC(=O)Nc2sc3CCCCc3c2C(=O)N[C@@H]4CCNC4)c5CCCCc15
SMILES CACTVS 3.370 FC(F)(F)c1nn(CC(=O)Nc2sc3CCCCc3c2C(=O)N[CH]4CCNC4)c5CCCCc15
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 C1CCc2c(c(nn2CC(=O)Nc3c(c4c(s3)CCCC4)C(=O)N[C@@H]5CCNC5)C(F)(F)F)C1
SMILES OpenEye OEToolkits 1.7.6 C1CCc2c(c(nn2CC(=O)Nc3c(c4c(s3)CCCC4)C(=O)NC5CCNC5)C(F)(F)F)C1
Chemical Database Mapping
Database Reference ID
PubChem 46947824
ZINC ZINC000058660649
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