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

C28H28FN7O2 — CID 166938347

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

N-[3-(2-cyano-5-methylphenyl)cyclobutyl]-1-[1-[5-fluoro-4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]triazole-4-carboxamide (PubChem CID 166938347) has the molecular formula C28H28FN7O2 and a molecular weight of 513.58 g/mol. Its IUPAC name is N-[3-(2-cyano-5-methylphenyl)cyclobutyl]-1-[1-[5-fluoro-4-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-(2-cyano-5-methylphenyl)cyclobutyl]-1-[1-[5-fluoro-4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]triazole-4-carboxamide
• PubChem CID: 166938347
• Molecular Formula: C28H28FN7O2
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.23
• IUPAC Name: N-[3-(2-cyano-5-methylphenyl)cyclobutyl]-1-[1-[5-fluoro-4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]triazole-4-carboxamide
• SMILES: Cc1ccc(C#N)c(C2CC(NC(=O)c3cn(C(C)c4cnc(N5C[C@H]6C[C@H]6C5=O)c(F)c4C)nn3)C2)c1
• InChI: InChI=1S/C28H28FN7O2/c1-14-4-5-17(10-30)21(6-14)18-7-20(8-18)32-27(37)24-13-36(34-33-24)16(3)23-11-31-26(25(29)15(23)2)35-12-19-9-22(19)28(35)38/h4-6,11,13,16,18-20,22H,7-9,12H2,1-3H3,(H,32,37)/t16?,18?,19-,20?,22-/m1/s1
• InChIKey: ABVYXYNYIDIRPJ-LYQMCJEXSA-N
• XLogP: 3.57
• TPSA: 116.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-cyano-5-methylphenyl)cyclobutyl]-1-[1-[5-fluoro-4-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-(2-cyano-5-methylphenyl)cyclobutyl]-1-[1-[5-fluoro-4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]triazole-4-carboxamide (CID 166938347) is N-[3-(2-cyano-5-methylphenyl)cyclobutyl]-1-[1-[5-fluoro-4-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-(2-cyano-5-methylphenyl)cyclobutyl]-1-[1-[5-fluoro-4-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-(2-cyano-5-methylphenyl)cyclobutyl]-1-[1-[5-fluoro-4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]triazole-4-carboxamide is Cc1ccc(C#N)c(C2CC(NC(=O)c3cn(C(C)c4cnc(N5C[C@H]6C[C@H]6C5=O)c(F)c4C)nn3)C2)c1.

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

The InChIKey is ABVYXYNYIDIRPJ-LYQMCJEXSA-N. The full InChI is InChI=1S/C28H28FN7O2/c1-14-4-5-17(10-30)21(6-14)18-7-20(8-18)32-27(37)24-13-36(34-33-24)16(3)23-11-31-26(25(29)15(23)2)35-12-19-9-22(19)28(35)38/h4-6,11,13,16,18-20,22H,7-9,12H2,1-3H3,(H,32,37)/t16?,18?,19-,20?,22-/m1/s1.

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

N-[3-(2-cyano-5-methylphenyl)cyclobutyl]-1-[1-[5-fluoro-4-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 513.58 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-cyano-5-methylphenyl)cyclobutyl]-1-[1-[5-fluoro-4-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 166938347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).