N-[4-[[3-[[(2R)-2-aminopropanoyl]amino]cyclobutyl]carbamoyl]-3-chlorophenyl]-5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide

C25H25ClF3N9O3 — CID 155098114

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

N-[4-[[3-[[(2R)-2-aminopropanoyl]amino]cyclobutyl]carbamoyl]-3-chlorophenyl]-5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide (PubChem CID 155098114) has the molecular formula C25H25ClF3N9O3 and a molecular weight of 591.98 g/mol. Its IUPAC name is N-[4-[[3-[[(2R)-2-aminopropanoyl]amino]cyclobutyl]carbamoyl]-3-chlorophenyl]-5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[3-[[(2R)-2-aminopropanoyl]amino]cyclobutyl]carbamoyl]-3-chlorophenyl]-5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
• PubChem CID: 155098114
• Molecular Formula: C25H25ClF3N9O3
• Molecular Weight: 591.98 g/mol
• Exact Mass: 591.17
• IUPAC Name: N-[4-[[3-[[(2R)-2-aminopropanoyl]amino]cyclobutyl]carbamoyl]-3-chlorophenyl]-5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
• SMILES: C[C@@H](N)C(=O)NC1CC(NC(=O)c2ccc(NC(=O)c3ncc(-c4cn(CC#N)nc4C(F)(F)F)n3C)cc2Cl)C1
• InChI: InChI=1S/C25H25ClF3N9O3/c1-12(31)22(39)34-14-7-15(8-14)35-23(40)16-4-3-13(9-18(16)26)33-24(41)21-32-10-19(37(21)2)17-11-38(6-5-30)36-20(17)25(27,28)29/h3-4,9-12,14-15H,6-8,31H2,1-2H3,(H,33,41)(H,34,39)(H,35,40)/t12-,14?,15?/m1/s1
• InChIKey: DXBXATOHLBIGAK-LRVUVFPRSA-N
• XLogP: 2.46
• TPSA: 172.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.98
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[4-[[3-[[(2R)-2-aminopropanoyl]amino]cyclobutyl]carbamoyl]-3-chlorophenyl]-5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide (CID 155098114) is N-[4-[[3-[[(2R)-2-aminopropanoyl]amino]cyclobutyl]carbamoyl]-3-chlorophenyl]-5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide.

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

The canonical SMILES for N-[4-[[3-[[(2R)-2-aminopropanoyl]amino]cyclobutyl]carbamoyl]-3-chlorophenyl]-5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide is C[C@@H](N)C(=O)NC1CC(NC(=O)c2ccc(NC(=O)c3ncc(-c4cn(CC#N)nc4C(F)(F)F)n3C)cc2Cl)C1.

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

The InChIKey is DXBXATOHLBIGAK-LRVUVFPRSA-N. The full InChI is InChI=1S/C25H25ClF3N9O3/c1-12(31)22(39)34-14-7-15(8-14)35-23(40)16-4-3-13(9-18(16)26)33-24(41)21-32-10-19(37(21)2)17-11-38(6-5-30)36-20(17)25(27,28)29/h3-4,9-12,14-15H,6-8,31H2,1-2H3,(H,33,41)(H,34,39)(H,35,40)/t12-,14?,15?/m1/s1.

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

N-[4-[[3-[[(2R)-2-aminopropanoyl]amino]cyclobutyl]carbamoyl]-3-chlorophenyl]-5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 591.98 g/mol, XLogP of 2.46, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-[[(2R)-2-aminopropanoyl]amino]cyclobutyl]carbamoyl]-3-chlorophenyl]-5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 155098114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).