N-[4-[4-[(1R,5S,6R)-1-amino-5-methyl-3-azabicyclo[3.1.0]hexane-6-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-1-methyl-5-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide

C31H35ClF3N9O3 — CID 155690650

About N-[4-[4-[(1R,5S,6R)-1-amino-5-methyl-3-azabicyclo[3.1.0]hexane-6-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-1-methyl-5-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide

N-[4-[4-[(1R,5S,6R)-1-amino-5-methyl-3-azabicyclo[3.1.0]hexane-6-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-1-methyl-5-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide (PubChem CID 155690650) has the molecular formula C31H35ClF3N9O3 and a molecular weight of 674.13 g/mol. Its IUPAC name is N-[4-[4-[(1R,5S,6R)-1-amino-5-methyl-3-azabicyclo[3.1.0]hexane-6-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-1-methyl-5-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[(1R,5S,6R)-1-amino-5-methyl-3-azabicyclo[3.1.0]hexane-6-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-1-methyl-5-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide
• PubChem CID: 155690650
• Molecular Formula: C31H35ClF3N9O3
• Molecular Weight: 674.13 g/mol
• Exact Mass: 673.25
• IUPAC Name: N-[4-[4-[(1R,5S,6R)-1-amino-5-methyl-3-azabicyclo[3.1.0]hexane-6-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-1-methyl-5-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide
• SMILES: C=C(C)Cn1cc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)[C@H]5[C@]6(N)CNC[C@]56C)CC4)c(Cl)c3)n2C)c(C(F)(F)F)n1
• InChI: InChI=1S/C31H35ClF3N9O3/c1-17(2)13-44-14-20(24(40-44)31(33,34)35)22-12-38-25(41(22)4)26(45)39-18-5-6-19(21(32)11-18)27(46)42-7-9-43(10-8-42)28(47)23-29(3)15-37-16-30(23,29)36/h5-6,11-12,14,23,37H,1,7-10,13,15-16,36H2,2-4H3,(H,39,45)/t23-,29-,30-/m1/s1
• InChIKey: VKEBONARBCJDKE-OENWMMNHSA-N
• XLogP: 3.01
• TPSA: 143.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.13
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(1R,5S,6R)-1-amino-5-methyl-3-azabicyclo[3.1.0]hexane-6-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-1-methyl-5-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide?

The IUPAC name of N-[4-[4-[(1R,5S,6R)-1-amino-5-methyl-3-azabicyclo[3.1.0]hexane-6-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-1-methyl-5-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide (CID 155690650) is N-[4-[4-[(1R,5S,6R)-1-amino-5-methyl-3-azabicyclo[3.1.0]hexane-6-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-1-methyl-5-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide.

What is the SMILES notation for N-[4-[4-[(1R,5S,6R)-1-amino-5-methyl-3-azabicyclo[3.1.0]hexane-6-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-1-methyl-5-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide?

The canonical SMILES for N-[4-[4-[(1R,5S,6R)-1-amino-5-methyl-3-azabicyclo[3.1.0]hexane-6-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-1-methyl-5-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide is C=C(C)Cn1cc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)[C@H]5[C@]6(N)CNC[C@]56C)CC4)c(Cl)c3)n2C)c(C(F)(F)F)n1.

What is the InChIKey of N-[4-[4-[(1R,5S,6R)-1-amino-5-methyl-3-azabicyclo[3.1.0]hexane-6-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-1-methyl-5-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide?

The InChIKey is VKEBONARBCJDKE-OENWMMNHSA-N. The full InChI is InChI=1S/C31H35ClF3N9O3/c1-17(2)13-44-14-20(24(40-44)31(33,34)35)22-12-38-25(41(22)4)26(45)39-18-5-6-19(21(32)11-18)27(46)42-7-9-43(10-8-42)28(47)23-29(3)15-37-16-30(23,29)36/h5-6,11-12,14,23,37H,1,7-10,13,15-16,36H2,2-4H3,(H,39,45)/t23-,29-,30-/m1/s1.

What are the key properties of N-[4-[4-[(1R,5S,6R)-1-amino-5-methyl-3-azabicyclo[3.1.0]hexane-6-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-1-methyl-5-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide?

N-[4-[4-[(1R,5S,6R)-1-amino-5-methyl-3-azabicyclo[3.1.0]hexane-6-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-1-methyl-5-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide has a molecular weight of 674.13 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(1R,5S,6R)-1-amino-5-methyl-3-azabicyclo[3.1.0]hexane-6-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-1-methyl-5-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide is sourced from PubChem (CID 155690650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).