N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-[5-[[3-(methylamino)-3-oxopropyl]amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;methyl formate

C38H46ClF3N11O6+ — CID 162739612

About N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-[5-[[3-(methylamino)-3-oxopropyl]amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;methyl formate

N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-[5-[[3-(methylamino)-3-oxopropyl]amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;methyl formate (PubChem CID 162739612) has the molecular formula C38H46ClF3N11O6+ and a molecular weight of 845.30 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-[5-[[3-(methylamino)-3-oxopropyl]amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;methyl formate.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-[5-[[3-(methylamino)-3-oxopropyl]amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;methyl formate
• PubChem CID: 162739612
• Molecular Formula: C38H46ClF3N11O6+
• Molecular Weight: 845.30 g/mol
• Exact Mass: 844.33
• IUPAC Name: N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-[5-[[3-(methylamino)-3-oxopropyl]amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;methyl formate
• SMILES: CNC(=O)CCNc1ccc(-n2cc(-c3cnc(C(=O)Nc4ccc(C(=O)N5CCN(C(=O)C6CC[N+](C)(C)C6)CC5)c(Cl)c4)n3C)c(C(F)(F)F)n2)nc1.COC=O
• InChI: InChI=1S/C36H41ClF3N11O4.C2H4O2/c1-41-30(52)9-11-42-24-6-8-29(43-18-24)50-20-26(31(46-50)36(38,39)40)28-19-44-32(47(28)2)33(53)45-23-5-7-25(27(37)17-23)35(55)49-14-12-48(13-15-49)34(54)22-10-16-51(3,4)21-22;1-4-2-3/h5-8,17-20,22,42H,9-16,21H2,1-4H3,(H-,41,45,52,53,55);2H,1H3/p+1
• InChIKey: PSHIHXSWHGEPNH-UHFFFAOYSA-O
• XLogP: 3.31
• TPSA: 185.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.30
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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]-1-methyl-5-[1-[5-[[3-(methylamino)-3-oxopropyl]amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;methyl formate?

The IUPAC name of N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-[5-[[3-(methylamino)-3-oxopropyl]amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;methyl formate (CID 162739612) is N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-[5-[[3-(methylamino)-3-oxopropyl]amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;methyl formate.

What is the SMILES notation for N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-[5-[[3-(methylamino)-3-oxopropyl]amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;methyl formate?

The canonical SMILES for N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-[5-[[3-(methylamino)-3-oxopropyl]amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;methyl formate is CNC(=O)CCNc1ccc(-n2cc(-c3cnc(C(=O)Nc4ccc(C(=O)N5CCN(C(=O)C6CC[N+](C)(C)C6)CC5)c(Cl)c4)n3C)c(C(F)(F)F)n2)nc1.COC=O.

What is the InChIKey of N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-[5-[[3-(methylamino)-3-oxopropyl]amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;methyl formate?

The InChIKey is PSHIHXSWHGEPNH-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H41ClF3N11O4.C2H4O2/c1-41-30(52)9-11-42-24-6-8-29(43-18-24)50-20-26(31(46-50)36(38,39)40)28-19-44-32(47(28)2)33(53)45-23-5-7-25(27(37)17-23)35(55)49-14-12-48(13-15-49)34(54)22-10-16-51(3,4)21-22;1-4-2-3/h5-8,17-20,22,42H,9-16,21H2,1-4H3,(H-,41,45,52,53,55);2H,1H3/p+1.

What are the key properties of N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-[5-[[3-(methylamino)-3-oxopropyl]amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;methyl formate?

N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-[5-[[3-(methylamino)-3-oxopropyl]amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;methyl formate has a molecular weight of 845.30 g/mol, XLogP of 3.31, 11 rotatable bonds, 3 hydrogen bond donors, and 12 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]-1-methyl-5-[1-[5-[[3-(methylamino)-3-oxopropyl]amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;methyl formate is sourced from PubChem (CID 162739612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).