5-[2-(4-isocyanophenyl)pyrazol-3-yl]-N-[3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide

C35H30F3N7O3 — CID 140816001

About 5-[2-(4-isocyanophenyl)pyrazol-3-yl]-N-[3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide

5-[2-(4-isocyanophenyl)pyrazol-3-yl]-N-[3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide (PubChem CID 140816001) has the molecular formula C35H30F3N7O3 and a molecular weight of 653.67 g/mol. Its IUPAC name is 5-[2-(4-isocyanophenyl)pyrazol-3-yl]-N-[3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(4-isocyanophenyl)pyrazol-3-yl]-N-[3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide
• PubChem CID: 140816001
• Molecular Formula: C35H30F3N7O3
• Molecular Weight: 653.67 g/mol
• Exact Mass: 653.24
• IUPAC Name: 5-[2-(4-isocyanophenyl)pyrazol-3-yl]-N-[3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide
• SMILES: [C-]#[N+]c1ccc(-n2nccc2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n2C(=O)NC2C3CN(Cc4ccc(OC)cc4)CC32)cc1
• InChI: InChI=1S/C35H30F3N7O3/c1-21-32(30-15-16-40-45(30)25-11-9-24(39-2)10-12-25)44(34(47)43(21)26-6-4-5-23(17-26)35(36,37)38)33(46)41-31-28-19-42(20-29(28)31)18-22-7-13-27(48-3)14-8-22/h4-17,28-29,31H,18-20H2,1,3H3,(H,41,46)
• InChIKey: KBSDETZRXFDTSD-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 90.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.67
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-isocyanophenyl)pyrazol-3-yl]-N-[3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide?

The IUPAC name of 5-[2-(4-isocyanophenyl)pyrazol-3-yl]-N-[3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide (CID 140816001) is 5-[2-(4-isocyanophenyl)pyrazol-3-yl]-N-[3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide.

What is the SMILES notation for 5-[2-(4-isocyanophenyl)pyrazol-3-yl]-N-[3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide?

The canonical SMILES for 5-[2-(4-isocyanophenyl)pyrazol-3-yl]-N-[3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide is [C-]#[N+]c1ccc(-n2nccc2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n2C(=O)NC2C3CN(Cc4ccc(OC)cc4)CC32)cc1.

What is the InChIKey of 5-[2-(4-isocyanophenyl)pyrazol-3-yl]-N-[3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide?

The InChIKey is KBSDETZRXFDTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F3N7O3/c1-21-32(30-15-16-40-45(30)25-11-9-24(39-2)10-12-25)44(34(47)43(21)26-6-4-5-23(17-26)35(36,37)38)33(46)41-31-28-19-42(20-29(28)31)18-22-7-13-27(48-3)14-8-22/h4-17,28-29,31H,18-20H2,1,3H3,(H,41,46).

What are the key properties of 5-[2-(4-isocyanophenyl)pyrazol-3-yl]-N-[3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide?

5-[2-(4-isocyanophenyl)pyrazol-3-yl]-N-[3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide has a molecular weight of 653.67 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-isocyanophenyl)pyrazol-3-yl]-N-[3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide is sourced from PubChem (CID 140816001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).