2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid

C35H41ClF2N7O6+ — CID 171475074

About 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid

2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid (PubChem CID 171475074) has the molecular formula C35H41ClF2N7O6+ and a molecular weight of 729.21 g/mol. Its IUPAC name is 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid
• PubChem CID: 171475074
• Molecular Formula: C35H41ClF2N7O6+
• Molecular Weight: 729.21 g/mol
• Exact Mass: 728.28
• IUPAC Name: 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid
• SMILES: COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C5CC[N+](CC(=O)O)(CC6CNC6)CC5)CC4)c(Cl)c3)n2C)c(F)c1F
• InChI: InChI=1S/C35H40ClF2N7O6/c1-42-27(25-5-6-28(51-2)31(38)30(25)37)18-40-32(42)33(48)41-23-3-4-24(26(36)15-23)35(50)44-11-9-43(10-12-44)34(49)22-7-13-45(14-8-22,20-29(46)47)19-21-16-39-17-21/h3-6,15,18,21-22,39H,7-14,16-17,19-20H2,1-2H3,(H-,41,46,47,48,50)/p+1
• InChIKey: KERFVDUKAQZDTB-UHFFFAOYSA-O
• XLogP: 3.09
• TPSA: 146.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	729.21
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid?

The IUPAC name of 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid (CID 171475074) is 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid.

What is the SMILES notation for 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid?

The canonical SMILES for 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C5CC[N+](CC(=O)O)(CC6CNC6)CC5)CC4)c(Cl)c3)n2C)c(F)c1F.

What is the InChIKey of 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid?

The InChIKey is KERFVDUKAQZDTB-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H40ClF2N7O6/c1-42-27(25-5-6-28(51-2)31(38)30(25)37)18-40-32(42)33(48)41-23-3-4-24(26(36)15-23)35(50)44-11-9-43(10-12-44)34(49)22-7-13-45(14-8-22,20-29(46)47)19-21-16-39-17-21/h3-6,15,18,21-22,39H,7-14,16-17,19-20H2,1-2H3,(H-,41,46,47,48,50)/p+1.

What are the key properties of 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid?

2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid has a molecular weight of 729.21 g/mol, XLogP of 3.09, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid is sourced from PubChem (CID 171475074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).