6-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide

C31H35ClF2N7O5+ — CID 175829553

About 6-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide

6-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 175829553) has the molecular formula C31H35ClF2N7O5+ and a molecular weight of 659.11 g/mol. Its IUPAC name is 6-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: 6-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 175829553
• Molecular Formula: C31H35ClF2N7O5+
• Molecular Weight: 659.11 g/mol
• Exact Mass: 658.24
• IUPAC Name: 6-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)NC4C5CN(C(=O)N[C@@H]6C[N+](C)(C)C[C@H]6O)CC54)c(Cl)c3)n2C)c(F)c1F
• InChI: InChI=1S/C31H34ClF2N7O5/c1-39-22(17-7-8-24(46-4)26(34)25(17)33)10-35-28(39)30(44)36-15-5-6-16(20(32)9-15)29(43)38-27-18-11-40(12-19(18)27)31(45)37-21-13-41(2,3)14-23(21)42/h5-10,18-19,21,23,27,42H,11-14H2,1-4H3,(H2-,36,37,38,43,44,45)/p+1/t18?,19?,21-,23-,27?/m1/s1
• InChIKey: RSJTVJYUCSSFEO-SOLIKQBKSA-O
• XLogP: 2.47
• TPSA: 137.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.11
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	4
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 6-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of 6-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide (CID 175829553) is 6-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for 6-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for 6-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)NC4C5CN(C(=O)N[C@@H]6C[N+](C)(C)C[C@H]6O)CC54)c(Cl)c3)n2C)c(F)c1F.

What is the InChIKey of 6-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is RSJTVJYUCSSFEO-SOLIKQBKSA-O. The full InChI is InChI=1S/C31H34ClF2N7O5/c1-39-22(17-7-8-24(46-4)26(34)25(17)33)10-35-28(39)30(44)36-15-5-6-16(20(32)9-15)29(43)38-27-18-11-40(12-19(18)27)31(45)37-21-13-41(2,3)14-23(21)42/h5-10,18-19,21,23,27,42H,11-14H2,1-4H3,(H2-,36,37,38,43,44,45)/p+1/t18?,19?,21-,23-,27?/m1/s1.

What are the key properties of 6-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide?

6-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 659.11 g/mol, XLogP of 2.47, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-N-[(3R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 175829553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).