3-[2-[[1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidin-4-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylic acid

C31H33ClF2N6O6 — CID 172812705

About 3-[2-[[1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidin-4-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylic acid

3-[2-[[1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidin-4-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylic acid (PubChem CID 172812705) has the molecular formula C31H33ClF2N6O6 and a molecular weight of 659.09 g/mol. Its IUPAC name is 3-[2-[[1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidin-4-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[[1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidin-4-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylic acid
• PubChem CID: 172812705
• Molecular Formula: C31H33ClF2N6O6
• Molecular Weight: 659.09 g/mol
• Exact Mass: 658.21
• IUPAC Name: 3-[2-[[1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidin-4-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylic acid
• SMILES: COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(NC(=O)CC5CCN(C(=O)O)C5)CC4)c(Cl)c3)n2C)c(F)c1F
• InChI: InChI=1S/C31H33ClF2N6O6/c1-38-23(21-5-6-24(46-2)27(34)26(21)33)15-35-28(38)29(42)37-19-3-4-20(22(32)14-19)30(43)39-11-8-18(9-12-39)36-25(41)13-17-7-10-40(16-17)31(44)45/h3-6,14-15,17-18H,7-13,16H2,1-2H3,(H,36,41)(H,37,42)(H,44,45)
• InChIKey: SJZJBXHZFGFGRN-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 146.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.09
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidin-4-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylic acid?

The IUPAC name of 3-[2-[[1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidin-4-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylic acid (CID 172812705) is 3-[2-[[1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidin-4-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for 3-[2-[[1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidin-4-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for 3-[2-[[1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidin-4-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylic acid is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(NC(=O)CC5CCN(C(=O)O)C5)CC4)c(Cl)c3)n2C)c(F)c1F.

What is the InChIKey of 3-[2-[[1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidin-4-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylic acid?

The InChIKey is SJZJBXHZFGFGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClF2N6O6/c1-38-23(21-5-6-24(46-2)27(34)26(21)33)15-35-28(38)29(42)37-19-3-4-20(22(32)14-19)30(43)39-11-8-18(9-12-39)36-25(41)13-17-7-10-40(16-17)31(44)45/h3-6,14-15,17-18H,7-13,16H2,1-2H3,(H,36,41)(H,37,42)(H,44,45).

What are the key properties of 3-[2-[[1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidin-4-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylic acid?

3-[2-[[1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidin-4-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 659.09 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidin-4-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 172812705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).