2-chloro-4-(5-fluoro-2-methoxyphenyl)-N-[(1R,5S)-3-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]benzamide

C28H30ClFN4O3 — CID 171684869

About 2-chloro-4-(5-fluoro-2-methoxyphenyl)-N-[(1R,5S)-3-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]benzamide

2-chloro-4-(5-fluoro-2-methoxyphenyl)-N-[(1R,5S)-3-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]benzamide (PubChem CID 171684869) has the molecular formula C28H30ClFN4O3 and a molecular weight of 525.02 g/mol. Its IUPAC name is 2-chloro-4-(5-fluoro-2-methoxyphenyl)-N-[(1R,5S)-3-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-4-(5-fluoro-2-methoxyphenyl)-N-[(1R,5S)-3-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]benzamide
• PubChem CID: 171684869
• Molecular Formula: C28H30ClFN4O3
• Molecular Weight: 525.02 g/mol
• Exact Mass: 524.20
• IUPAC Name: 2-chloro-4-(5-fluoro-2-methoxyphenyl)-N-[(1R,5S)-3-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]benzamide
• SMILES: COc1ccc(F)cc1-c1ccc(C(=O)NC2[C@H]3CN(C(=O)c4cc(CC(C)C)nn4C)C[C@@H]23)c(Cl)c1
• InChI: InChI=1S/C28H30ClFN4O3/c1-15(2)9-18-12-24(33(3)32-18)28(36)34-13-21-22(14-34)26(21)31-27(35)19-7-5-16(10-23(19)29)20-11-17(30)6-8-25(20)37-4/h5-8,10-12,15,21-22,26H,9,13-14H2,1-4H3,(H,31,35)/t21-,22+,26?
• InChIKey: VYOKSOLLRFYGBX-KMXBQNHCSA-N
• XLogP: 4.59
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.02
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(5-fluoro-2-methoxyphenyl)-N-[(1R,5S)-3-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]benzamide?

The IUPAC name of 2-chloro-4-(5-fluoro-2-methoxyphenyl)-N-[(1R,5S)-3-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]benzamide (CID 171684869) is 2-chloro-4-(5-fluoro-2-methoxyphenyl)-N-[(1R,5S)-3-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]benzamide.

What is the SMILES notation for 2-chloro-4-(5-fluoro-2-methoxyphenyl)-N-[(1R,5S)-3-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]benzamide?

The canonical SMILES for 2-chloro-4-(5-fluoro-2-methoxyphenyl)-N-[(1R,5S)-3-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]benzamide is COc1ccc(F)cc1-c1ccc(C(=O)NC2[C@H]3CN(C(=O)c4cc(CC(C)C)nn4C)C[C@@H]23)c(Cl)c1.

What is the InChIKey of 2-chloro-4-(5-fluoro-2-methoxyphenyl)-N-[(1R,5S)-3-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]benzamide?

The InChIKey is VYOKSOLLRFYGBX-KMXBQNHCSA-N. The full InChI is InChI=1S/C28H30ClFN4O3/c1-15(2)9-18-12-24(33(3)32-18)28(36)34-13-21-22(14-34)26(21)31-27(35)19-7-5-16(10-23(19)29)20-11-17(30)6-8-25(20)37-4/h5-8,10-12,15,21-22,26H,9,13-14H2,1-4H3,(H,31,35)/t21-,22+,26?.

What are the key properties of 2-chloro-4-(5-fluoro-2-methoxyphenyl)-N-[(1R,5S)-3-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]benzamide?

2-chloro-4-(5-fluoro-2-methoxyphenyl)-N-[(1R,5S)-3-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]benzamide has a molecular weight of 525.02 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-(5-fluoro-2-methoxyphenyl)-N-[(1R,5S)-3-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]benzamide is sourced from PubChem (CID 171684869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).