3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide;3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile;3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;3-[3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,1-dimethylurea;1-[3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea

C113H108F15N27O10S — CID 159275415

IUPAC3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide;3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile;3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;3-[3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,1-dimethylurea;1-[3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea
SMILESCN(C)C(=O)Nc1ccc2nnc(C(=O)N3C[C@H]4CC(c5ccccc5C(F)(F)F)C[C@H]4C3)n2c1.CNC(=O)Nc1ccc2nnc(C(=O)N3C[C@H]4CC(c5ccccc5C(F)(F)F)C[C@H]4C3)n2c1.CNS(=O)(=O)c1ccc2nnc(C(=O)N3C[C@H]4CC(c5ccccc5C(F)(F)F)C[C@H]4C3)n2c1.N#Cc1ccc2nnc(C(=O)N3C[C@H]4CC(c5ccccc5C(F)(F)F)C[C@H]4C3)n2c1.NC(=O)c1ccc2nnc(C(=O)N3C[C@H]4CC(c5ccccc5C(F)(F)F)C[C@H]4C3)n2c1
InChIInChI=1S/C24H25F3N6O2.C23H23F3N6O2.C22H22F3N5O3S.C22H20F3N5O2.C22H18F3N5O/c1-31(2)23(35)28-17-7-8-20-29-30-21(33(20)13-17)22(34)32-11-15-9-14(10-16(15)12-32)18-5-3-4-6-19(18)24(25,26)27;1-27-22(34)28-16-6-7-19-29-30-20(32(19)12-16)21(33)31-10-14-8-13(9-15(14)11-31)17-4-2-3-5-18(17)23(24,25)26;1-26-34(32,33)16-6-7-19-27-28-20(30(19)12-16)21(31)29-10-14-8-13(9-15(14)11-29)17-4-2-3-5-18(17)22(23,24)25;23-22(24,25)17-4-2-1-3-16(17)13-7-14-9-29(10-15(14)8-13)21(32)20-28-27-18-6-5-12(19(26)31)11-30(18)20;23-22(24,25)18-4-2-1-3-17(18)14-7-15-11-29(12-16(15)8-14)21(31)20-28-27-19-6-5-13(9-26)10-30(19)20/h3-8,13-16H,9-12H2,1-2H3,(H,28,35);2-7,12-15H,8-11H2,1H3,(H2,27,28,34);2-7,12-15,26H,8-11H2,1H3;1-6,11,13-15H,7-10H2,(H2,26,31);1-6,10,14-16H,7-8,11-12H2/t14?,15-,16+;3*13?,14-,15+;14?,15-,16+
InChIKeyKYFYZFAPYSEDJM-AUHXPHHYSA-N
MW2321.32 g/mol
LogP17.79
Rot. Bonds15

About 3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide;3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile;3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;3-[3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,1-dimethylurea;1-[3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea

3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide;3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile;3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;3-[3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,1-dimethylurea;1-[3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea (PubChem CID 159275415) has the molecular formula C113H108F15N27O10S and a molecular weight of 2321.32 g/mol. Its IUPAC name is 3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide;3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile;3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;3-[3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,1-dimethylurea;1-[3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea.

Molecular Properties

Compound Name3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide;3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile;3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;3-[3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,1-dimethylurea;1-[3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea
PubChem CID159275415
Molecular FormulaC113H108F15N27O10S
Molecular Weight2321.32 g/mol
Exact Mass2319.83
IUPAC Name3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide;3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile;3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;3-[3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,1-dimethylurea;1-[3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea
SMILESCN(C)C(=O)Nc1ccc2nnc(C(=O)N3C[C@H]4CC(c5ccccc5C(F)(F)F)C[C@H]4C3)n2c1.CNC(=O)Nc1ccc2nnc(C(=O)N3C[C@H]4CC(c5ccccc5C(F)(F)F)C[C@H]4C3)n2c1.CNS(=O)(=O)c1ccc2nnc(C(=O)N3C[C@H]4CC(c5ccccc5C(F)(F)F)C[C@H]4C3)n2c1.N#Cc1ccc2nnc(C(=O)N3C[C@H]4CC(c5ccccc5C(F)(F)F)C[C@H]4C3)n2c1.NC(=O)c1ccc2nnc(C(=O)N3C[C@H]4CC(c5ccccc5C(F)(F)F)C[C@H]4C3)n2c1
InChIInChI=1S/C24H25F3N6O2.C23H23F3N6O2.C22H22F3N5O3S.C22H20F3N5O2.C22H18F3N5O/c1-31(2)23(35)28-17-7-8-20-29-30-21(33(20)13-17)22(34)32-11-15-9-14(10-16(15)12-32)18-5-3-4-6-19(18)24(25,26)27;1-27-22(34)28-16-6-7-19-29-30-20(32(19)12-16)21(33)31-10-14-8-13(9-15(14)11-31)17-4-2-3-5-18(17)23(24,25)26;1-26-34(32,33)16-6-7-19-27-28-20(30(19)12-16)21(31)29-10-14-8-13(9-15(14)11-29)17-4-2-3-5-18(17)22(23,24)25;23-22(24,25)17-4-2-1-3-16(17)13-7-14-9-29(10-15(14)8-13)21(32)20-28-27-18-6-5-12(19(26)31)11-30(18)20;23-22(24,25)18-4-2-1-3-17(18)14-7-15-11-29(12-16(15)8-14)21(31)20-28-27-19-6-5-13(9-26)10-30(19)20/h3-8,13-16H,9-12H2,1-2H3,(H,28,35);2-7,12-15H,8-11H2,1H3,(H2,27,28,34);2-7,12-15,26H,8-11H2,1H3;1-6,11,13-15H,7-10H2,(H2,26,31);1-6,10,14-16H,7-8,11-12H2/t14?,15-,16+;3*13?,14-,15+;14?,15-,16+
InChIKeyKYFYZFAPYSEDJM-AUHXPHHYSA-N
XLogP17.79
TPSA439.02 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds15
Heavy Atoms166
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002321.32
LogP ≤ 517.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Analyze 3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide;3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile;3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;3-[3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,1-dimethylurea;1-[3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide;3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile;3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;3-[3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,1-dimethylurea;1-[3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea?
The IUPAC name of 3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide;3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile;3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;3-[3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,1-dimethylurea;1-[3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea (CID 159275415) is 3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide;3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile;3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;3-[3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,1-dimethylurea;1-[3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea.
What is the SMILES notation for 3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide;3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile;3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;3-[3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,1-dimethylurea;1-[3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea?
The canonical SMILES for 3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide;3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile;3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;3-[3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,1-dimethylurea;1-[3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea is CN(C)C(=O)Nc1ccc2nnc(C(=O)N3C[C@H]4CC(c5ccccc5C(F)(F)F)C[C@H]4C3)n2c1.CNC(=O)Nc1ccc2nnc(C(=O)N3C[C@H]4CC(c5ccccc5C(F)(F)F)C[C@H]4C3)n2c1.CNS(=O)(=O)c1ccc2nnc(C(=O)N3C[C@H]4CC(c5ccccc5C(F)(F)F)C[C@H]4C3)n2c1.N#Cc1ccc2nnc(C(=O)N3C[C@H]4CC(c5ccccc5C(F)(F)F)C[C@H]4C3)n2c1.NC(=O)c1ccc2nnc(C(=O)N3C[C@H]4CC(c5ccccc5C(F)(F)F)C[C@H]4C3)n2c1.
What is the InChIKey of 3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide;3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile;3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;3-[3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,1-dimethylurea;1-[3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea?
The InChIKey is KYFYZFAPYSEDJM-AUHXPHHYSA-N. The full InChI is InChI=1S/C24H25F3N6O2.C23H23F3N6O2.C22H22F3N5O3S.C22H20F3N5O2.C22H18F3N5O/c1-31(2)23(35)28-17-7-8-20-29-30-21(33(20)13-17)22(34)32-11-15-9-14(10-16(15)12-32)18-5-3-4-6-19(18)24(25,26)27;1-27-22(34)28-16-6-7-19-29-30-20(32(19)12-16)21(33)31-10-14-8-13(9-15(14)11-31)17-4-2-3-5-18(17)23(24,25)26;1-26-34(32,33)16-6-7-19-27-28-20(30(19)12-16)21(31)29-10-14-8-13(9-15(14)11-29)17-4-2-3-5-18(17)22(23,24)25;23-22(24,25)17-4-2-1-3-16(17)13-7-14-9-29(10-15(14)8-13)21(32)20-28-27-18-6-5-12(19(26)31)11-30(18)20;23-22(24,25)18-4-2-1-3-17(18)14-7-15-11-29(12-16(15)8-14)21(31)20-28-27-19-6-5-13(9-26)10-30(19)20/h3-8,13-16H,9-12H2,1-2H3,(H,28,35);2-7,12-15H,8-11H2,1H3,(H2,27,28,34);2-7,12-15,26H,8-11H2,1H3;1-6,11,13-15H,7-10H2,(H2,26,31);1-6,10,14-16H,7-8,11-12H2/t14?,15-,16+;3*13?,14-,15+;14?,15-,16+.
What are the key properties of 3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide;3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile;3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;3-[3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,1-dimethylurea;1-[3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea?
3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide;3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile;3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;3-[3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,1-dimethylurea;1-[3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea has a molecular weight of 2321.32 g/mol, XLogP of 17.79, 15 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide;3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile;3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;3-[3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,1-dimethylurea;1-[3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea is sourced from PubChem (CID 159275415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).