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

C24H21ClN8O2 — CID 166938411

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

N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]triazole-4-carboxamide (PubChem CID 166938411) has the molecular formula C24H21ClN8O2 and a molecular weight of 488.94 g/mol. Its IUPAC name is N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]triazole-4-carboxamide
• PubChem CID: 166938411
• Molecular Formula: C24H21ClN8O2
• Molecular Weight: 488.94 g/mol
• Exact Mass: 488.15
• IUPAC Name: N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]triazole-4-carboxamide
• SMILES: N#Cc1ccc(Cl)cc1C1CC(NC(=O)c2cn(Cc3cnc(N4C[C@H]5C[C@H]5C4=O)nc3)nn2)C1
• InChI: InChI=1S/C24H21ClN8O2/c25-17-2-1-14(7-26)19(6-17)15-3-18(4-15)29-22(34)21-12-32(31-30-21)10-13-8-27-24(28-9-13)33-11-16-5-20(16)23(33)35/h1-2,6,8-9,12,15-16,18,20H,3-5,10-11H2,(H,29,34)/t15?,16-,18?,20-/m1/s1
• InChIKey: YBFCQBNIBAPTKB-GFINZBGFSA-N
• XLogP: 2.30
• TPSA: 129.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.94
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]triazole-4-carboxamide (CID 166938411) is N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]triazole-4-carboxamide.

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

The canonical SMILES for N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]triazole-4-carboxamide is N#Cc1ccc(Cl)cc1C1CC(NC(=O)c2cn(Cc3cnc(N4C[C@H]5C[C@H]5C4=O)nc3)nn2)C1.

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

The InChIKey is YBFCQBNIBAPTKB-GFINZBGFSA-N. The full InChI is InChI=1S/C24H21ClN8O2/c25-17-2-1-14(7-26)19(6-17)15-3-18(4-15)29-22(34)21-12-32(31-30-21)10-13-8-27-24(28-9-13)33-11-16-5-20(16)23(33)35/h1-2,6,8-9,12,15-16,18,20H,3-5,10-11H2,(H,29,34)/t15?,16-,18?,20-/m1/s1.

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

N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]triazole-4-carboxamide has a molecular weight of 488.94 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(5-chloro-2-cyanophenyl)cyclobutyl]-1-[[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 166938411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).