N-[[[(3aS,5S,6aR)-6a-amino-2-(6-cyano-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-5-[2-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]amino]methyl]-3-[(3aR,6aS)-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-sulfonamide

C44H40F6N12O4S — CID 153400650

About N-[[[(3aS,5S,6aR)-6a-amino-2-(6-cyano-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-5-[2-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]amino]methyl]-3-[(3aR,6aS)-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-sulfonamide

N-[[[(3aS,5S,6aR)-6a-amino-2-(6-cyano-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-5-[2-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]amino]methyl]-3-[(3aR,6aS)-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-sulfonamide (PubChem CID 153400650) has the molecular formula C44H40F6N12O4S and a molecular weight of 946.94 g/mol. Its IUPAC name is N-[[[(3aS,5S,6aR)-6a-amino-2-(6-cyano-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-5-[2-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]amino]methyl]-3-[(3aR,6aS)-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-sulfonamide.

Molecular Properties

• Compound Name: N-[[[(3aS,5S,6aR)-6a-amino-2-(6-cyano-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-5-[2-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]amino]methyl]-3-[(3aR,6aS)-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-sulfonamide
• PubChem CID: 153400650
• Molecular Formula: C44H40F6N12O4S
• Molecular Weight: 946.94 g/mol
• Exact Mass: 946.29
• IUPAC Name: N-[[[(3aS,5S,6aR)-6a-amino-2-(6-cyano-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-5-[2-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]amino]methyl]-3-[(3aR,6aS)-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-sulfonamide
• SMILES: N#Cc1ccc2nnc(C(=O)N3C[C@]4(N)C[C@H](c5ccccc5C(F)(F)F)C[C@]4(NCNS(=O)(=O)c4ccc5nnc(C(=O)N6C[C@H]7CC(c8ccccc8C(F)(F)F)C[C@H]7C6)n5c4)C3)n2c1
• InChI: InChI=1S/C44H40F6N12O4S/c45-43(46,47)33-7-3-1-5-31(33)26-13-27-19-59(20-28(27)14-26)39(63)37-57-56-36-12-10-30(21-62(36)37)67(65,66)54-24-53-42-16-29(32-6-2-4-8-34(32)44(48,49)50)15-41(42,52)22-60(23-42)40(64)38-58-55-35-11-9-25(17-51)18-61(35)38/h1-12,18,21,26-29,53-54H,13-16,19-20,22-24,52H2/t26?,27-,28+,29-,41+,42-/m0/s1
• InChIKey: FMIXYXSEKIXAIN-JVAIIYGDSA-N
• XLogP: 4.94
• TPSA: 209.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.94
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[[(3aS,5S,6aR)-6a-amino-2-(6-cyano-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-5-[2-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]amino]methyl]-3-[(3aR,6aS)-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-sulfonamide?

The IUPAC name of N-[[[(3aS,5S,6aR)-6a-amino-2-(6-cyano-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-5-[2-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]amino]methyl]-3-[(3aR,6aS)-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-sulfonamide (CID 153400650) is N-[[[(3aS,5S,6aR)-6a-amino-2-(6-cyano-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-5-[2-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]amino]methyl]-3-[(3aR,6aS)-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-sulfonamide.

What is the SMILES notation for N-[[[(3aS,5S,6aR)-6a-amino-2-(6-cyano-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-5-[2-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]amino]methyl]-3-[(3aR,6aS)-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-sulfonamide?

The canonical SMILES for N-[[[(3aS,5S,6aR)-6a-amino-2-(6-cyano-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-5-[2-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]amino]methyl]-3-[(3aR,6aS)-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-sulfonamide is N#Cc1ccc2nnc(C(=O)N3C[C@]4(N)C[C@H](c5ccccc5C(F)(F)F)C[C@]4(NCNS(=O)(=O)c4ccc5nnc(C(=O)N6C[C@H]7CC(c8ccccc8C(F)(F)F)C[C@H]7C6)n5c4)C3)n2c1.

What is the InChIKey of N-[[[(3aS,5S,6aR)-6a-amino-2-(6-cyano-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-5-[2-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]amino]methyl]-3-[(3aR,6aS)-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-sulfonamide?

The InChIKey is FMIXYXSEKIXAIN-JVAIIYGDSA-N. The full InChI is InChI=1S/C44H40F6N12O4S/c45-43(46,47)33-7-3-1-5-31(33)26-13-27-19-59(20-28(27)14-26)39(63)37-57-56-36-12-10-30(21-62(36)37)67(65,66)54-24-53-42-16-29(32-6-2-4-8-34(32)44(48,49)50)15-41(42,52)22-60(23-42)40(64)38-58-55-35-11-9-25(17-51)18-61(35)38/h1-12,18,21,26-29,53-54H,13-16,19-20,22-24,52H2/t26?,27-,28+,29-,41+,42-/m0/s1.

What are the key properties of N-[[[(3aS,5S,6aR)-6a-amino-2-(6-cyano-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-5-[2-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]amino]methyl]-3-[(3aR,6aS)-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-sulfonamide?

N-[[[(3aS,5S,6aR)-6a-amino-2-(6-cyano-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-5-[2-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]amino]methyl]-3-[(3aR,6aS)-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-sulfonamide has a molecular weight of 946.94 g/mol, XLogP of 4.94, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[[(3aS,5S,6aR)-6a-amino-2-(6-cyano-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-5-[2-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]amino]methyl]-3-[(3aR,6aS)-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-sulfonamide is sourced from PubChem (CID 153400650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).