N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-[2-(6-methoxy-2-pyridinyl)ethyl]-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide

C41H45ClF2N9O4+ — CID 166474008

About N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-[2-(6-methoxy-2-pyridinyl)ethyl]-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide

N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-[2-(6-methoxy-2-pyridinyl)ethyl]-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide (PubChem CID 166474008) has the molecular formula C41H45ClF2N9O4+ and a molecular weight of 801.32 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-[2-(6-methoxy-2-pyridinyl)ethyl]-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-[2-(6-methoxy-2-pyridinyl)ethyl]-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide
• PubChem CID: 166474008
• Molecular Formula: C41H45ClF2N9O4+
• Molecular Weight: 801.32 g/mol
• Exact Mass: 800.32
• IUPAC Name: N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-[2-(6-methoxy-2-pyridinyl)ethyl]-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide
• SMILES: COc1cccc(CCn2cc(-c3ccc(-c4cnc(C(=O)Nc5ccc(C(=O)N6CCN(C(=O)C7CC[N+](C)(C)C7)CC6)c(Cl)c5)n4C)c(F)c3F)c(C)n2)n1
• InChI: InChI=1S/C41H44ClF2N9O4/c1-25-32(23-52(48-25)15-13-27-7-6-8-35(46-27)57-5)29-11-12-31(37(44)36(29)43)34-22-45-38(49(34)2)39(54)47-28-9-10-30(33(42)21-28)41(56)51-18-16-50(17-19-51)40(55)26-14-20-53(3,4)24-26/h6-12,21-23,26H,13-20,24H2,1-5H3/p+1
• InChIKey: YEYXFDJTMLCDID-UHFFFAOYSA-O
• XLogP: 5.47
• TPSA: 127.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.32
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-[2-(6-methoxy-2-pyridinyl)ethyl]-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide?

The IUPAC name of N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-[2-(6-methoxy-2-pyridinyl)ethyl]-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide (CID 166474008) is N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-[2-(6-methoxy-2-pyridinyl)ethyl]-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide.

What is the SMILES notation for N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-[2-(6-methoxy-2-pyridinyl)ethyl]-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide?

The canonical SMILES for N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-[2-(6-methoxy-2-pyridinyl)ethyl]-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide is COc1cccc(CCn2cc(-c3ccc(-c4cnc(C(=O)Nc5ccc(C(=O)N6CCN(C(=O)C7CC[N+](C)(C)C7)CC6)c(Cl)c5)n4C)c(F)c3F)c(C)n2)n1.

What is the InChIKey of N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-[2-(6-methoxy-2-pyridinyl)ethyl]-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide?

The InChIKey is YEYXFDJTMLCDID-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H44ClF2N9O4/c1-25-32(23-52(48-25)15-13-27-7-6-8-35(46-27)57-5)29-11-12-31(37(44)36(29)43)34-22-45-38(49(34)2)39(54)47-28-9-10-30(33(42)21-28)41(56)51-18-16-50(17-19-51)40(55)26-14-20-53(3,4)24-26/h6-12,21-23,26H,13-20,24H2,1-5H3/p+1.

What are the key properties of N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-[2-(6-methoxy-2-pyridinyl)ethyl]-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide?

N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-[2-(6-methoxy-2-pyridinyl)ethyl]-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide has a molecular weight of 801.32 g/mol, XLogP of 5.47, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-[2-(6-methoxy-2-pyridinyl)ethyl]-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 166474008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).