2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[1-[2-fluoro-4-(2-methoxyethylamino)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid

C41H48ClF4N10O6+ — CID 175932754

About 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[1-[2-fluoro-4-(2-methoxyethylamino)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-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-[1-[2-fluoro-4-(2-methoxyethylamino)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid (PubChem CID 175932754) has the molecular formula C41H48ClF4N10O6+ and a molecular weight of 888.34 g/mol. Its IUPAC name is 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[1-[2-fluoro-4-(2-methoxyethylamino)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-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-[1-[2-fluoro-4-(2-methoxyethylamino)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid
• PubChem CID: 175932754
• Molecular Formula: C41H48ClF4N10O6+
• Molecular Weight: 888.34 g/mol
• Exact Mass: 887.34
• IUPAC Name: 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[1-[2-fluoro-4-(2-methoxyethylamino)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid
• SMILES: COCCNc1ccc(-n2cc(-c3cnc(C(=O)Nc4ccc(C(=O)N5CCN(C(=O)C6CC[N+](CC(=O)O)(CC7CNC7)CC6)CC5)c(Cl)c4)n3C)c(C(F)(F)F)n2)c(F)c1
• InChI: InChI=1S/C41H47ClF4N10O6/c1-52-34(30-22-55(51-36(30)41(44,45)46)33-6-4-27(18-32(33)43)48-9-16-62-2)21-49-37(52)38(59)50-28-3-5-29(31(42)17-28)40(61)54-12-10-53(11-13-54)39(60)26-7-14-56(15-8-26,24-35(57)58)23-25-19-47-20-25/h3-6,17-18,21-22,25-26,47-48H,7-16,19-20,23-24H2,1-2H3,(H-,50,57,58,59,61)/p+1
• InChIKey: CNEDWRQQERKXSI-UHFFFAOYSA-O
• XLogP: 4.21
• TPSA: 175.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.34
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[1-[2-fluoro-4-(2-methoxyethylamino)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-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-[1-[2-fluoro-4-(2-methoxyethylamino)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid (CID 175932754) is 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[1-[2-fluoro-4-(2-methoxyethylamino)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-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-[1-[2-fluoro-4-(2-methoxyethylamino)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-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-[1-[2-fluoro-4-(2-methoxyethylamino)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid is COCCNc1ccc(-n2cc(-c3cnc(C(=O)Nc4ccc(C(=O)N5CCN(C(=O)C6CC[N+](CC(=O)O)(CC7CNC7)CC6)CC5)c(Cl)c4)n3C)c(C(F)(F)F)n2)c(F)c1.

What is the InChIKey of 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[1-[2-fluoro-4-(2-methoxyethylamino)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid?

The InChIKey is CNEDWRQQERKXSI-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H47ClF4N10O6/c1-52-34(30-22-55(51-36(30)41(44,45)46)33-6-4-27(18-32(33)43)48-9-16-62-2)21-49-37(52)38(59)50-28-3-5-29(31(42)17-28)40(61)54-12-10-53(11-13-54)39(60)26-7-14-56(15-8-26,24-35(57)58)23-25-19-47-20-25/h3-6,17-18,21-22,25-26,47-48H,7-16,19-20,23-24H2,1-2H3,(H-,50,57,58,59,61)/p+1.

What are the key properties of 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[1-[2-fluoro-4-(2-methoxyethylamino)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-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-[1-[2-fluoro-4-(2-methoxyethylamino)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid has a molecular weight of 888.34 g/mol, XLogP of 4.21, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[1-[2-fluoro-4-(2-methoxyethylamino)phenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetic acid is sourced from PubChem (CID 175932754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).