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

C32H38ClN10O3+ — CID 162739503

About 5-[1-(5-amino-2-pyridinyl)-3-methylpyrazol-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-2-pyridinyl)-3-methylpyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide (PubChem CID 162739503) has the molecular formula C32H38ClN10O3+ and a molecular weight of 646.18 g/mol. Its IUPAC name is 5-[1-(5-amino-2-pyridinyl)-3-methylpyrazol-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-2-pyridinyl)-3-methylpyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide
• PubChem CID: 162739503
• Molecular Formula: C32H38ClN10O3+
• Molecular Weight: 646.18 g/mol
• Exact Mass: 645.28
• IUPAC Name: 5-[1-(5-amino-2-pyridinyl)-3-methylpyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide
• SMILES: Cc1nn(-c2ccc(N)cn2)cc1-c1cnc(C(=O)Nc2ccc(C(=O)N3CCN(C(=O)C4CC[N+](C)(C)C4)CC3)c(Cl)c2)n1C
• InChI: InChI=1S/C32H37ClN10O3/c1-20-25(18-42(38-20)28-8-5-22(34)16-35-28)27-17-36-29(39(27)2)30(44)37-23-6-7-24(26(33)15-23)32(46)41-12-10-40(11-13-41)31(45)21-9-14-43(3,4)19-21/h5-8,15-18,21H,9-14,19,34H2,1-4H3/p+1
• InChIKey: IRWRXIHJQDNKOZ-UHFFFAOYSA-O
• XLogP: 2.84
• TPSA: 144.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.18
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
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 5-[1-(5-amino-2-pyridinyl)-3-methylpyrazol-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-2-pyridinyl)-3-methylpyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide (CID 162739503) is 5-[1-(5-amino-2-pyridinyl)-3-methylpyrazol-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-2-pyridinyl)-3-methylpyrazol-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-2-pyridinyl)-3-methylpyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide is Cc1nn(-c2ccc(N)cn2)cc1-c1cnc(C(=O)Nc2ccc(C(=O)N3CCN(C(=O)C4CC[N+](C)(C)C4)CC3)c(Cl)c2)n1C.

What is the InChIKey of 5-[1-(5-amino-2-pyridinyl)-3-methylpyrazol-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 IRWRXIHJQDNKOZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H37ClN10O3/c1-20-25(18-42(38-20)28-8-5-22(34)16-35-28)27-17-36-29(39(27)2)30(44)37-23-6-7-24(26(33)15-23)32(46)41-12-10-40(11-13-41)31(45)21-9-14-43(3,4)19-21/h5-8,15-18,21H,9-14,19,34H2,1-4H3/p+1.

What are the key properties of 5-[1-(5-amino-2-pyridinyl)-3-methylpyrazol-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-2-pyridinyl)-3-methylpyrazol-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 646.18 g/mol, XLogP of 2.84, 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-2-pyridinyl)-3-methylpyrazol-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 162739503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).