2-[4-[4-[4-[[5-[1-[4-(3-aminopropylamino)-2-fluorophenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-1-(azetidin-3-ylmethyl)piperidin-1-ium-1-yl]acetic acid

C41H49ClF4N11O5+ — CID 175932738

About 2-[4-[4-[4-[[5-[1-[4-(3-aminopropylamino)-2-fluorophenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-1-(azetidin-3-ylmethyl)piperidin-1-ium-1-yl]acetic acid

2-[4-[4-[4-[[5-[1-[4-(3-aminopropylamino)-2-fluorophenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-1-(azetidin-3-ylmethyl)piperidin-1-ium-1-yl]acetic acid (PubChem CID 175932738) has the molecular formula C41H49ClF4N11O5+ and a molecular weight of 887.36 g/mol. Its IUPAC name is 2-[4-[4-[4-[[5-[1-[4-(3-aminopropylamino)-2-fluorophenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-1-(azetidin-3-ylmethyl)piperidin-1-ium-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[4-[[5-[1-[4-(3-aminopropylamino)-2-fluorophenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-1-(azetidin-3-ylmethyl)piperidin-1-ium-1-yl]acetic acid
• PubChem CID: 175932738
• Molecular Formula: C41H49ClF4N11O5+
• Molecular Weight: 887.36 g/mol
• Exact Mass: 886.35
• IUPAC Name: 2-[4-[4-[4-[[5-[1-[4-(3-aminopropylamino)-2-fluorophenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-1-(azetidin-3-ylmethyl)piperidin-1-ium-1-yl]acetic acid
• SMILES: Cn1c(-c2cn(-c3ccc(NCCCN)cc3F)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CC[N+](CC(=O)O)(CC4CNC4)CC3)CC2)c(Cl)c1
• InChI: InChI=1S/C41H48ClF4N11O5/c1-53-34(30-22-56(52-36(30)41(44,45)46)33-6-4-27(18-32(33)43)49-10-2-9-47)21-50-37(53)38(60)51-28-3-5-29(31(42)17-28)40(62)55-13-11-54(12-14-55)39(61)26-7-15-57(16-8-26,24-35(58)59)23-25-19-48-20-25/h3-6,17-18,21-22,25-26,48-49H,2,7-16,19-20,23-24,47H2,1H3,(H-,51,58,59,60,62)/p+1
• InChIKey: LIJLIADPGHSEOY-UHFFFAOYSA-O
• XLogP: 3.91
• TPSA: 192.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.36
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	5
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-[4-[4-[4-[[5-[1-[4-(3-aminopropylamino)-2-fluorophenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-1-(azetidin-3-ylmethyl)piperidin-1-ium-1-yl]acetic acid?

The IUPAC name of 2-[4-[4-[4-[[5-[1-[4-(3-aminopropylamino)-2-fluorophenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-1-(azetidin-3-ylmethyl)piperidin-1-ium-1-yl]acetic acid (CID 175932738) is 2-[4-[4-[4-[[5-[1-[4-(3-aminopropylamino)-2-fluorophenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-1-(azetidin-3-ylmethyl)piperidin-1-ium-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[4-[4-[[5-[1-[4-(3-aminopropylamino)-2-fluorophenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-1-(azetidin-3-ylmethyl)piperidin-1-ium-1-yl]acetic acid?

The canonical SMILES for 2-[4-[4-[4-[[5-[1-[4-(3-aminopropylamino)-2-fluorophenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-1-(azetidin-3-ylmethyl)piperidin-1-ium-1-yl]acetic acid is Cn1c(-c2cn(-c3ccc(NCCCN)cc3F)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CC[N+](CC(=O)O)(CC4CNC4)CC3)CC2)c(Cl)c1.

What is the InChIKey of 2-[4-[4-[4-[[5-[1-[4-(3-aminopropylamino)-2-fluorophenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-1-(azetidin-3-ylmethyl)piperidin-1-ium-1-yl]acetic acid?

The InChIKey is LIJLIADPGHSEOY-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H48ClF4N11O5/c1-53-34(30-22-56(52-36(30)41(44,45)46)33-6-4-27(18-32(33)43)49-10-2-9-47)21-50-37(53)38(60)51-28-3-5-29(31(42)17-28)40(62)55-13-11-54(12-14-55)39(61)26-7-15-57(16-8-26,24-35(58)59)23-25-19-48-20-25/h3-6,17-18,21-22,25-26,48-49H,2,7-16,19-20,23-24,47H2,1H3,(H-,51,58,59,60,62)/p+1.

What are the key properties of 2-[4-[4-[4-[[5-[1-[4-(3-aminopropylamino)-2-fluorophenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-1-(azetidin-3-ylmethyl)piperidin-1-ium-1-yl]acetic acid?

2-[4-[4-[4-[[5-[1-[4-(3-aminopropylamino)-2-fluorophenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-1-(azetidin-3-ylmethyl)piperidin-1-ium-1-yl]acetic acid has a molecular weight of 887.36 g/mol, XLogP of 3.91, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-[[5-[1-[4-(3-aminopropylamino)-2-fluorophenyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-1-(azetidin-3-ylmethyl)piperidin-1-ium-1-yl]acetic acid is sourced from PubChem (CID 175932738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).