N-[3-chloro-4-[[3-(piperidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-[1-(3-fluorocyclobut-2-en-1-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide

C31H31ClF4N8O3 — CID 155098397

About N-[3-chloro-4-[[3-(piperidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-[1-(3-fluorocyclobut-2-en-1-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide

N-[3-chloro-4-[[3-(piperidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-[1-(3-fluorocyclobut-2-en-1-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide (PubChem CID 155098397) has the molecular formula C31H31ClF4N8O3 and a molecular weight of 675.09 g/mol. Its IUPAC name is N-[3-chloro-4-[[3-(piperidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-[1-(3-fluorocyclobut-2-en-1-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[[3-(piperidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-[1-(3-fluorocyclobut-2-en-1-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
• PubChem CID: 155098397
• Molecular Formula: C31H31ClF4N8O3
• Molecular Weight: 675.09 g/mol
• Exact Mass: 674.21
• IUPAC Name: N-[3-chloro-4-[[3-(piperidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-[1-(3-fluorocyclobut-2-en-1-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
• SMILES: Cn1c(-c2cn(C3C=C(F)C3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)NC2C3CN(C(=O)C4CCNCC4)CC32)c(Cl)c1
• InChI: InChI=1S/C31H31ClF4N8O3/c1-42-24(22-14-44(18-8-16(33)9-18)41-26(22)31(34,35)36)11-38-27(42)29(46)39-17-2-3-19(23(32)10-17)28(45)40-25-20-12-43(13-21(20)25)30(47)15-4-6-37-7-5-15/h2-3,8,10-11,14-15,18,20-21,25,37H,4-7,9,12-13H2,1H3,(H,39,46)(H,40,45)
• InChIKey: VLMJOXDQHUSJFL-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 126.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.09
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[[3-(piperidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-[1-(3-fluorocyclobut-2-en-1-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide?

The IUPAC name of N-[3-chloro-4-[[3-(piperidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-[1-(3-fluorocyclobut-2-en-1-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide (CID 155098397) is N-[3-chloro-4-[[3-(piperidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-[1-(3-fluorocyclobut-2-en-1-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide.

What is the SMILES notation for N-[3-chloro-4-[[3-(piperidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-[1-(3-fluorocyclobut-2-en-1-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide?

The canonical SMILES for N-[3-chloro-4-[[3-(piperidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-[1-(3-fluorocyclobut-2-en-1-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide is Cn1c(-c2cn(C3C=C(F)C3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)NC2C3CN(C(=O)C4CCNCC4)CC32)c(Cl)c1.

What is the InChIKey of N-[3-chloro-4-[[3-(piperidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-[1-(3-fluorocyclobut-2-en-1-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide?

The InChIKey is VLMJOXDQHUSJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClF4N8O3/c1-42-24(22-14-44(18-8-16(33)9-18)41-26(22)31(34,35)36)11-38-27(42)29(46)39-17-2-3-19(23(32)10-17)28(45)40-25-20-12-43(13-21(20)25)30(47)15-4-6-37-7-5-15/h2-3,8,10-11,14-15,18,20-21,25,37H,4-7,9,12-13H2,1H3,(H,39,46)(H,40,45).

What are the key properties of N-[3-chloro-4-[[3-(piperidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-[1-(3-fluorocyclobut-2-en-1-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide?

N-[3-chloro-4-[[3-(piperidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-[1-(3-fluorocyclobut-2-en-1-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 675.09 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[[3-(piperidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]phenyl]-5-[1-(3-fluorocyclobut-2-en-1-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 155098397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).