N-[4-[6-[(3-aminocyclobutyl)carbamoylamino]hexylcarbamoyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;formic acid

C31H39ClF3N9O5 — CID 155098732

About N-[4-[6-[(3-aminocyclobutyl)carbamoylamino]hexylcarbamoyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;formic acid

N-[4-[6-[(3-aminocyclobutyl)carbamoylamino]hexylcarbamoyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;formic acid (PubChem CID 155098732) has the molecular formula C31H39ClF3N9O5 and a molecular weight of 710.16 g/mol. Its IUPAC name is N-[4-[6-[(3-aminocyclobutyl)carbamoylamino]hexylcarbamoyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;formic acid.

Molecular Properties

• Compound Name: N-[4-[6-[(3-aminocyclobutyl)carbamoylamino]hexylcarbamoyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;formic acid
• PubChem CID: 155098732
• Molecular Formula: C31H39ClF3N9O5
• Molecular Weight: 710.16 g/mol
• Exact Mass: 709.27
• IUPAC Name: N-[4-[6-[(3-aminocyclobutyl)carbamoylamino]hexylcarbamoyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;formic acid
• SMILES: Cn1c(-c2cn(C3CC3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)NCCCCCCNC(=O)NC2CC(N)C2)c(Cl)c1.O=CO
• InChI: InChI=1S/C30H37ClF3N9O3.CH2O2/c1-42-24(22-16-43(20-7-8-20)41-25(22)30(32,33)34)15-38-26(42)28(45)39-18-6-9-21(23(31)14-18)27(44)36-10-4-2-3-5-11-37-29(46)40-19-12-17(35)13-19;2-1-3/h6,9,14-17,19-20H,2-5,7-8,10-13,35H2,1H3,(H,36,44)(H,39,45)(H2,37,40,46);1H,(H,2,3)
• InChIKey: MNCGVRWLWKNQRC-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 198.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.16
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[(3-aminocyclobutyl)carbamoylamino]hexylcarbamoyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;formic acid?

The IUPAC name of N-[4-[6-[(3-aminocyclobutyl)carbamoylamino]hexylcarbamoyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;formic acid (CID 155098732) is N-[4-[6-[(3-aminocyclobutyl)carbamoylamino]hexylcarbamoyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;formic acid.

What is the SMILES notation for N-[4-[6-[(3-aminocyclobutyl)carbamoylamino]hexylcarbamoyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;formic acid?

The canonical SMILES for N-[4-[6-[(3-aminocyclobutyl)carbamoylamino]hexylcarbamoyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;formic acid is Cn1c(-c2cn(C3CC3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)NCCCCCCNC(=O)NC2CC(N)C2)c(Cl)c1.O=CO.

What is the InChIKey of N-[4-[6-[(3-aminocyclobutyl)carbamoylamino]hexylcarbamoyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;formic acid?

The InChIKey is MNCGVRWLWKNQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClF3N9O3.CH2O2/c1-42-24(22-16-43(20-7-8-20)41-25(22)30(32,33)34)15-38-26(42)28(45)39-18-6-9-21(23(31)14-18)27(44)36-10-4-2-3-5-11-37-29(46)40-19-12-17(35)13-19;2-1-3/h6,9,14-17,19-20H,2-5,7-8,10-13,35H2,1H3,(H,36,44)(H,39,45)(H2,37,40,46);1H,(H,2,3).

What are the key properties of N-[4-[6-[(3-aminocyclobutyl)carbamoylamino]hexylcarbamoyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;formic acid?

N-[4-[6-[(3-aminocyclobutyl)carbamoylamino]hexylcarbamoyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;formic acid has a molecular weight of 710.16 g/mol, XLogP of 4.32, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-[(3-aminocyclobutyl)carbamoylamino]hexylcarbamoyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;formic acid is sourced from PubChem (CID 155098732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).