5-[1-(5-amino-2-pyridinyl)-3-(difluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-1H-imidazole-2-carboxamide

C32H36ClF2N10O3+ — CID 168857039

About 5-[1-(5-amino-2-pyridinyl)-3-(difluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-1H-imidazole-2-carboxamide

5-[1-(5-amino-2-pyridinyl)-3-(difluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-1H-imidazole-2-carboxamide (PubChem CID 168857039) has the molecular formula C32H36ClF2N10O3+ and a molecular weight of 682.16 g/mol. Its IUPAC name is 5-[1-(5-amino-2-pyridinyl)-3-(difluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[1-(5-amino-2-pyridinyl)-3-(difluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-1H-imidazole-2-carboxamide
• PubChem CID: 168857039
• Molecular Formula: C32H36ClF2N10O3+
• Molecular Weight: 682.16 g/mol
• Exact Mass: 681.26
• IUPAC Name: 5-[1-(5-amino-2-pyridinyl)-3-(difluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-1H-imidazole-2-carboxamide
• SMILES: C[N+]1(C)CCC(C(=O)N2CCN(C(=O)c3ccc(NC(=O)c4ncc(-c5cn(-c6ccc(N)cn6)nc5C(F)F)[nH]4)cc3Cl)CC2)CC1
• InChI: InChI=1S/C32H35ClF2N10O3/c1-45(2)13-7-19(8-14-45)31(47)42-9-11-43(12-10-42)32(48)22-5-4-21(15-24(22)33)39-30(46)29-38-17-25(40-29)23-18-44(41-27(23)28(34)35)26-6-3-20(36)16-37-26/h3-6,15-19,28H,7-14,36H2,1-2H3,(H-,38,39,40,46,48)/p+1
• InChIKey: DQFXMRFLEUANNY-UHFFFAOYSA-O
• XLogP: 3.85
• TPSA: 155.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.16
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1-(5-amino-2-pyridinyl)-3-(difluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-1H-imidazole-2-carboxamide?

The IUPAC name of 5-[1-(5-amino-2-pyridinyl)-3-(difluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-1H-imidazole-2-carboxamide (CID 168857039) is 5-[1-(5-amino-2-pyridinyl)-3-(difluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-1H-imidazole-2-carboxamide.

What is the SMILES notation for 5-[1-(5-amino-2-pyridinyl)-3-(difluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-1H-imidazole-2-carboxamide?

The canonical SMILES for 5-[1-(5-amino-2-pyridinyl)-3-(difluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-1H-imidazole-2-carboxamide is C[N+]1(C)CCC(C(=O)N2CCN(C(=O)c3ccc(NC(=O)c4ncc(-c5cn(-c6ccc(N)cn6)nc5C(F)F)[nH]4)cc3Cl)CC2)CC1.

What is the InChIKey of 5-[1-(5-amino-2-pyridinyl)-3-(difluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-1H-imidazole-2-carboxamide?

The InChIKey is DQFXMRFLEUANNY-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H35ClF2N10O3/c1-45(2)13-7-19(8-14-45)31(47)42-9-11-43(12-10-42)32(48)22-5-4-21(15-24(22)33)39-30(46)29-38-17-25(40-29)23-18-44(41-27(23)28(34)35)26-6-3-20(36)16-37-26/h3-6,15-19,28H,7-14,36H2,1-2H3,(H-,38,39,40,46,48)/p+1.

What are the key properties of 5-[1-(5-amino-2-pyridinyl)-3-(difluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-1H-imidazole-2-carboxamide?

5-[1-(5-amino-2-pyridinyl)-3-(difluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 682.16 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(5-amino-2-pyridinyl)-3-(difluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 168857039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).