N-[4-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(1,1-difluoroethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;formic acid

C27H33ClF2N8O4 — CID 155690659

About N-[4-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(1,1-difluoroethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;formic acid

N-[4-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(1,1-difluoroethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;formic acid (PubChem CID 155690659) has the molecular formula C27H33ClF2N8O4 and a molecular weight of 607.06 g/mol. Its IUPAC name is N-[4-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(1,1-difluoroethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;formic acid.

Molecular Properties

• Compound Name: N-[4-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(1,1-difluoroethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;formic acid
• PubChem CID: 155690659
• Molecular Formula: C27H33ClF2N8O4
• Molecular Weight: 607.06 g/mol
• Exact Mass: 606.23
• IUPAC Name: N-[4-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(1,1-difluoroethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;formic acid
• SMILES: Cn1c(-c2cn(C3CC3)nc2C(C)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(CCN)CC2)c(Cl)c1.O=CO
• InChI: InChI=1S/C26H31ClF2N8O2.CH2O2/c1-26(28,29)22-19(15-37(33-22)17-4-5-17)21-14-31-23(34(21)2)24(38)32-16-3-6-18(20(27)13-16)25(39)36-11-9-35(8-7-30)10-12-36;2-1-3/h3,6,13-15,17H,4-5,7-12,30H2,1-2H3,(H,32,38);1H,(H,2,3)
• InChIKey: PJBMRLZTQXWVLW-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 151.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.06
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(1,1-difluoroethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;formic acid?

The IUPAC name of N-[4-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(1,1-difluoroethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;formic acid (CID 155690659) is N-[4-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(1,1-difluoroethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;formic acid.

What is the SMILES notation for N-[4-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(1,1-difluoroethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;formic acid?

The canonical SMILES for N-[4-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(1,1-difluoroethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;formic acid is Cn1c(-c2cn(C3CC3)nc2C(C)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(CCN)CC2)c(Cl)c1.O=CO.

What is the InChIKey of N-[4-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(1,1-difluoroethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;formic acid?

The InChIKey is PJBMRLZTQXWVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClF2N8O2.CH2O2/c1-26(28,29)22-19(15-37(33-22)17-4-5-17)21-14-31-23(34(21)2)24(38)32-16-3-6-18(20(27)13-16)25(39)36-11-9-35(8-7-30)10-12-36;2-1-3/h3,6,13-15,17H,4-5,7-12,30H2,1-2H3,(H,32,38);1H,(H,2,3).

What are the key properties of N-[4-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(1,1-difluoroethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;formic acid?

N-[4-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(1,1-difluoroethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;formic acid has a molecular weight of 607.06 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(1,1-difluoroethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;formic acid is sourced from PubChem (CID 155690659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).