5-[1-(5-amino-6-fluoro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide

C32H34ClF4N10O3+ — CID 162739501

About 5-[1-(5-amino-6-fluoro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide

5-[1-(5-amino-6-fluoro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide (PubChem CID 162739501) has the molecular formula C32H34ClF4N10O3+ and a molecular weight of 718.14 g/mol. Its IUPAC name is 5-[1-(5-amino-6-fluoro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[1-(5-amino-6-fluoro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide
• PubChem CID: 162739501
• Molecular Formula: C32H34ClF4N10O3+
• Molecular Weight: 718.14 g/mol
• Exact Mass: 717.24
• IUPAC Name: 5-[1-(5-amino-6-fluoro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide
• SMILES: Cn1c(-c2cn(-c3ccc(N)c(F)n3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CC[N+](C)(C)C3)CC2)c(Cl)c1
• InChI: InChI=1S/C32H33ClF4N10O3/c1-43-24(21-16-46(42-26(21)32(35,36)37)25-7-6-23(38)27(34)41-25)15-39-28(43)29(48)40-19-4-5-20(22(33)14-19)31(50)45-11-9-44(10-12-45)30(49)18-8-13-47(2,3)17-18/h4-7,14-16,18H,8-13,17,38H2,1-3H3/p+1
• InChIKey: WJOKZQQPUYSKDV-UHFFFAOYSA-O
• XLogP: 3.69
• TPSA: 144.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	718.14
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-(5-amino-6-fluoro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide?

The IUPAC name of 5-[1-(5-amino-6-fluoro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide (CID 162739501) is 5-[1-(5-amino-6-fluoro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide.

What is the SMILES notation for 5-[1-(5-amino-6-fluoro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide?

The canonical SMILES for 5-[1-(5-amino-6-fluoro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide is Cn1c(-c2cn(-c3ccc(N)c(F)n3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CC[N+](C)(C)C3)CC2)c(Cl)c1.

What is the InChIKey of 5-[1-(5-amino-6-fluoro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide?

The InChIKey is WJOKZQQPUYSKDV-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H33ClF4N10O3/c1-43-24(21-16-46(42-26(21)32(35,36)37)25-7-6-23(38)27(34)41-25)15-39-28(43)29(48)40-19-4-5-20(22(33)14-19)31(50)45-11-9-44(10-12-45)30(49)18-8-13-47(2,3)17-18/h4-7,14-16,18H,8-13,17,38H2,1-3H3/p+1.

What are the key properties of 5-[1-(5-amino-6-fluoro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide?

5-[1-(5-amino-6-fluoro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide has a molecular weight of 718.14 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(5-amino-6-fluoro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 162739501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).