N-[4-[(4-aminocyclohexyl)carbamoyl]-3-chlorophenyl]-5-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide

C26H29ClF3N7O2 — CID 155120524

About N-[4-[(4-aminocyclohexyl)carbamoyl]-3-chlorophenyl]-5-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide

N-[4-[(4-aminocyclohexyl)carbamoyl]-3-chlorophenyl]-5-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide (PubChem CID 155120524) has the molecular formula C26H29ClF3N7O2 and a molecular weight of 564.01 g/mol. Its IUPAC name is N-[4-[(4-aminocyclohexyl)carbamoyl]-3-chlorophenyl]-5-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(4-aminocyclohexyl)carbamoyl]-3-chlorophenyl]-5-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
• PubChem CID: 155120524
• Molecular Formula: C26H29ClF3N7O2
• Molecular Weight: 564.01 g/mol
• Exact Mass: 563.20
• IUPAC Name: N-[4-[(4-aminocyclohexyl)carbamoyl]-3-chlorophenyl]-5-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
• SMILES: Cn1c(-c2cn(C3CCC3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)NC2CCC(N)CC2)c(Cl)c1
• InChI: InChI=1S/C26H29ClF3N7O2/c1-36-21(19-13-37(17-3-2-4-17)35-22(19)26(28,29)30)12-32-23(36)25(39)34-16-9-10-18(20(27)11-16)24(38)33-15-7-5-14(31)6-8-15/h9-15,17H,2-8,31H2,1H3,(H,33,38)(H,34,39)
• InChIKey: SPJDKNULOMEROY-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 119.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.01
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-aminocyclohexyl)carbamoyl]-3-chlorophenyl]-5-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide?

The IUPAC name of N-[4-[(4-aminocyclohexyl)carbamoyl]-3-chlorophenyl]-5-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide (CID 155120524) is N-[4-[(4-aminocyclohexyl)carbamoyl]-3-chlorophenyl]-5-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide.

What is the SMILES notation for N-[4-[(4-aminocyclohexyl)carbamoyl]-3-chlorophenyl]-5-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide?

The canonical SMILES for N-[4-[(4-aminocyclohexyl)carbamoyl]-3-chlorophenyl]-5-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide is Cn1c(-c2cn(C3CCC3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)NC2CCC(N)CC2)c(Cl)c1.

What is the InChIKey of N-[4-[(4-aminocyclohexyl)carbamoyl]-3-chlorophenyl]-5-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide?

The InChIKey is SPJDKNULOMEROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3N7O2/c1-36-21(19-13-37(17-3-2-4-17)35-22(19)26(28,29)30)12-32-23(36)25(39)34-16-9-10-18(20(27)11-16)24(38)33-15-7-5-14(31)6-8-15/h9-15,17H,2-8,31H2,1H3,(H,33,38)(H,34,39).

What are the key properties of N-[4-[(4-aminocyclohexyl)carbamoyl]-3-chlorophenyl]-5-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide?

N-[4-[(4-aminocyclohexyl)carbamoyl]-3-chlorophenyl]-5-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 564.01 g/mol, XLogP of 4.93, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-aminocyclohexyl)carbamoyl]-3-chlorophenyl]-5-[1-cyclobutyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 155120524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).