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

C26H23ClFN7O2 — CID 166938428

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

N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[1-[3-fluoro-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]triazole-4-carboxamide (PubChem CID 166938428) has the molecular formula C26H23ClFN7O2 and a molecular weight of 519.97 g/mol. Its IUPAC name is N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[1-[3-fluoro-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[1-[3-fluoro-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]triazole-4-carboxamide
• PubChem CID: 166938428
• Molecular Formula: C26H23ClFN7O2
• Molecular Weight: 519.97 g/mol
• Exact Mass: 519.16
• IUPAC Name: N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[1-[3-fluoro-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]triazole-4-carboxamide
• SMILES: CC(c1ncc(N2C[C@H]3C[C@H]3C2=O)cc1F)n1cc(C(=O)NC2CC(c3cc(Cl)ccc3C#N)C2)nn1
• InChI: InChI=1S/C26H23ClFN7O2/c1-13(24-22(28)8-19(10-30-24)34-11-16-6-21(16)26(34)37)35-12-23(32-33-35)25(36)31-18-4-15(5-18)20-7-17(27)3-2-14(20)9-29/h2-3,7-8,10,12-13,15-16,18,21H,4-6,11H2,1H3,(H,31,36)/t13?,15?,16-,18?,21-/m1/s1
• InChIKey: ASRZTMRGAZMKMS-WEKLJEQVSA-N
• XLogP: 3.61
• 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	519.97
LogP ≤ 5	3.61
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-[3-fluoro-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]triazole-4-carboxamide?

The IUPAC name of N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[1-[3-fluoro-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]triazole-4-carboxamide (CID 166938428) is N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[1-[3-fluoro-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]triazole-4-carboxamide.

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

The canonical SMILES for N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[1-[3-fluoro-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]triazole-4-carboxamide is CC(c1ncc(N2C[C@H]3C[C@H]3C2=O)cc1F)n1cc(C(=O)NC2CC(c3cc(Cl)ccc3C#N)C2)nn1.

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

The InChIKey is ASRZTMRGAZMKMS-WEKLJEQVSA-N. The full InChI is InChI=1S/C26H23ClFN7O2/c1-13(24-22(28)8-19(10-30-24)34-11-16-6-21(16)26(34)37)35-12-23(32-33-35)25(36)31-18-4-15(5-18)20-7-17(27)3-2-14(20)9-29/h2-3,7-8,10,12-13,15-16,18,21H,4-6,11H2,1H3,(H,31,36)/t13?,15?,16-,18?,21-/m1/s1.

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

N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[1-[3-fluoro-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]triazole-4-carboxamide has a molecular weight of 519.97 g/mol, XLogP of 3.61, 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-[3-fluoro-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]triazole-4-carboxamide is sourced from PubChem (CID 166938428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).