N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[1-[2-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]triazole-4-carboxamide

C27H26ClN7O2 — CID 166938390

About N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[1-[2-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]triazole-4-carboxamide

N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[1-[2-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]triazole-4-carboxamide (PubChem CID 166938390) has the molecular formula C27H26ClN7O2 and a molecular weight of 516.01 g/mol. Its IUPAC name is N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[1-[2-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[1-[2-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]triazole-4-carboxamide
• PubChem CID: 166938390
• Molecular Formula: C27H26ClN7O2
• Molecular Weight: 516.01 g/mol
• Exact Mass: 515.18
• IUPAC Name: N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[1-[2-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]triazole-4-carboxamide
• SMILES: Cc1nc(N2C[C@H]3C[C@H]3C2=O)ccc1C(C)n1cc(C(=O)NC2CC(c3cc(Cl)ccc3C#N)C2)nn1
• InChI: InChI=1S/C27H26ClN7O2/c1-14-21(5-6-25(30-14)34-12-18-9-23(18)27(34)37)15(2)35-13-24(32-33-35)26(36)31-20-7-17(8-20)22-10-19(28)4-3-16(22)11-29/h3-6,10,13,15,17-18,20,23H,7-9,12H2,1-2H3,(H,31,36)/t15?,17?,18-,20?,23-/m1/s1
• InChIKey: DXGIWPDQOVSLAH-AJFQWWHRSA-N
• XLogP: 3.77
• TPSA: 116.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.01
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[1-[2-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]triazole-4-carboxamide?

The IUPAC name of N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[1-[2-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]triazole-4-carboxamide (CID 166938390) is N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[1-[2-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]triazole-4-carboxamide.

What is the SMILES notation for N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[1-[2-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]triazole-4-carboxamide?

The canonical SMILES for N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[1-[2-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]triazole-4-carboxamide is Cc1nc(N2C[C@H]3C[C@H]3C2=O)ccc1C(C)n1cc(C(=O)NC2CC(c3cc(Cl)ccc3C#N)C2)nn1.

What is the InChIKey of N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[1-[2-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]triazole-4-carboxamide?

The InChIKey is DXGIWPDQOVSLAH-AJFQWWHRSA-N. The full InChI is InChI=1S/C27H26ClN7O2/c1-14-21(5-6-25(30-14)34-12-18-9-23(18)27(34)37)15(2)35-13-24(32-33-35)26(36)31-20-7-17(8-20)22-10-19(28)4-3-16(22)11-29/h3-6,10,13,15,17-18,20,23H,7-9,12H2,1-2H3,(H,31,36)/t15?,17?,18-,20?,23-/m1/s1.

What are the key properties of N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[1-[2-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]triazole-4-carboxamide?

N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[1-[2-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]triazole-4-carboxamide has a molecular weight of 516.01 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[1-[2-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]triazole-4-carboxamide is sourced from PubChem (CID 166938390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).