N-[3-chloro-4-[4-[(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide

C30H34ClF2N6O5+ — CID 166463815

About N-[3-chloro-4-[4-[(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide

N-[3-chloro-4-[4-[(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (PubChem CID 166463815) has the molecular formula C30H34ClF2N6O5+ and a molecular weight of 632.09 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-[(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
• PubChem CID: 166463815
• Molecular Formula: C30H34ClF2N6O5+
• Molecular Weight: 632.09 g/mol
• Exact Mass: 631.22
• IUPAC Name: N-[3-chloro-4-[4-[(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
• SMILES: COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)[C@@H]5C[C@@H](O)C[N+]5(C)C)CC4)c(Cl)c3)n2C)c(F)c1F
• InChI: InChI=1S/C30H33ClF2N6O5/c1-36-22(20-7-8-24(44-4)26(33)25(20)32)15-34-27(36)28(41)35-17-5-6-19(21(31)13-17)29(42)37-9-11-38(12-10-37)30(43)23-14-18(40)16-39(23,2)3/h5-8,13,15,18,23,40H,9-12,14,16H2,1-4H3/p+1/t18-,23+/m1/s1
• InChIKey: PIMGYEHMBSFMEU-JPYJTQIMSA-O
• XLogP: 2.77
• TPSA: 117.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.09
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

The IUPAC name of N-[3-chloro-4-[4-[(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (CID 166463815) is N-[3-chloro-4-[4-[(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.

What is the SMILES notation for N-[3-chloro-4-[4-[(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

The canonical SMILES for N-[3-chloro-4-[4-[(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)[C@@H]5C[C@@H](O)C[N+]5(C)C)CC4)c(Cl)c3)n2C)c(F)c1F.

What is the InChIKey of N-[3-chloro-4-[4-[(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

The InChIKey is PIMGYEHMBSFMEU-JPYJTQIMSA-O. The full InChI is InChI=1S/C30H33ClF2N6O5/c1-36-22(20-7-8-24(44-4)26(33)25(20)32)15-34-27(36)28(41)35-17-5-6-19(21(31)13-17)29(42)37-9-11-38(12-10-37)30(43)23-14-18(40)16-39(23,2)3/h5-8,13,15,18,23,40H,9-12,14,16H2,1-4H3/p+1/t18-,23+/m1/s1.

What are the key properties of N-[3-chloro-4-[4-[(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

N-[3-chloro-4-[4-[(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide has a molecular weight of 632.09 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[4-[(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 166463815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).