1-[[2-chloro-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]triazole-4-carboxamide;1-[[2-chloro-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid

C35H33Cl2F4N13O3 — CID 157233467

About 1-[[2-chloro-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]triazole-4-carboxamide;1-[[2-chloro-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid

1-[[2-chloro-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]triazole-4-carboxamide;1-[[2-chloro-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid (PubChem CID 157233467) has the molecular formula C35H33Cl2F4N13O3 and a molecular weight of 830.63 g/mol. Its IUPAC name is 1-[[2-chloro-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]triazole-4-carboxamide;1-[[2-chloro-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[2-chloro-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]triazole-4-carboxamide;1-[[2-chloro-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid
• PubChem CID: 157233467
• Molecular Formula: C35H33Cl2F4N13O3
• Molecular Weight: 830.63 g/mol
• Exact Mass: 829.21
• IUPAC Name: 1-[[2-chloro-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]triazole-4-carboxamide;1-[[2-chloro-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid
• SMILES: Cn1cnc2c1CC[C@H]2NC(=O)c1cn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2Cl)nn1.O=C(O)c1cn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2Cl)nn1
• InChI: InChI=1S/C21H21ClF2N8O.C14H12ClF2N5O2/c1-30-10-25-18-14(3-4-16(18)30)26-20(33)15-9-32(29-28-15)6-11-2-5-17(27-19(11)22)31-7-12-13(8-31)21(12,23)24;15-12-7(3-22-6-10(13(23)24)19-20-22)1-2-11(18-12)21-4-8-9(5-21)14(8,16)17/h2,5,9-10,12-14H,3-4,6-8H2,1H3,(H,26,33);1-2,6,8-9H,3-5H2,(H,23,24)/t12?,13?,14-;/m1./s1
• InChIKey: AUJFMRGWBKRTKK-YLIRPONSSA-N
• XLogP: 4.00
• TPSA: 177.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.63
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]triazole-4-carboxamide;1-[[2-chloro-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid?

The IUPAC name of 1-[[2-chloro-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]triazole-4-carboxamide;1-[[2-chloro-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid (CID 157233467) is 1-[[2-chloro-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]triazole-4-carboxamide;1-[[2-chloro-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid.

What is the SMILES notation for 1-[[2-chloro-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]triazole-4-carboxamide;1-[[2-chloro-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid?

The canonical SMILES for 1-[[2-chloro-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]triazole-4-carboxamide;1-[[2-chloro-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid is Cn1cnc2c1CC[C@H]2NC(=O)c1cn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2Cl)nn1.O=C(O)c1cn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2Cl)nn1.

What is the InChIKey of 1-[[2-chloro-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]triazole-4-carboxamide;1-[[2-chloro-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid?

The InChIKey is AUJFMRGWBKRTKK-YLIRPONSSA-N. The full InChI is InChI=1S/C21H21ClF2N8O.C14H12ClF2N5O2/c1-30-10-25-18-14(3-4-16(18)30)26-20(33)15-9-32(29-28-15)6-11-2-5-17(27-19(11)22)31-7-12-13(8-31)21(12,23)24;15-12-7(3-22-6-10(13(23)24)19-20-22)1-2-11(18-12)21-4-8-9(5-21)14(8,16)17/h2,5,9-10,12-14H,3-4,6-8H2,1H3,(H,26,33);1-2,6,8-9H,3-5H2,(H,23,24)/t12?,13?,14-;/m1./s1.

What are the key properties of 1-[[2-chloro-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]triazole-4-carboxamide;1-[[2-chloro-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid?

1-[[2-chloro-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]triazole-4-carboxamide;1-[[2-chloro-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid has a molecular weight of 830.63 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-chloro-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]triazole-4-carboxamide;1-[[2-chloro-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 157233467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).