2-[4-[1-[4-[4-[[5-[1-[5-(2-aminoethylamino)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]ethenyl]-1-(azetidin-3-ylmethyl)piperidin-1-ium-1-yl]acetic acid

C40H49ClF3N12O4+ — CID 169156857

About 2-[4-[1-[4-[4-[[5-[1-[5-(2-aminoethylamino)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]ethenyl]-1-(azetidin-3-ylmethyl)piperidin-1-ium-1-yl]acetic acid

2-[4-[1-[4-[4-[[5-[1-[5-(2-aminoethylamino)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]ethenyl]-1-(azetidin-3-ylmethyl)piperidin-1-ium-1-yl]acetic acid (PubChem CID 169156857) has the molecular formula C40H49ClF3N12O4+ and a molecular weight of 854.36 g/mol. Its IUPAC name is 2-[4-[1-[4-[4-[[5-[1-[5-(2-aminoethylamino)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]ethenyl]-1-(azetidin-3-ylmethyl)piperidin-1-ium-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[1-[4-[4-[[5-[1-[5-(2-aminoethylamino)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]ethenyl]-1-(azetidin-3-ylmethyl)piperidin-1-ium-1-yl]acetic acid
• PubChem CID: 169156857
• Molecular Formula: C40H49ClF3N12O4+
• Molecular Weight: 854.36 g/mol
• Exact Mass: 853.36
• IUPAC Name: 2-[4-[1-[4-[4-[[5-[1-[5-(2-aminoethylamino)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]ethenyl]-1-(azetidin-3-ylmethyl)piperidin-1-ium-1-yl]acetic acid
• SMILES: C=C(C1CC[N+](CC(=O)O)(CC2CNC2)CC1)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4cn(-c5ccc(NCCN)cn5)nc4C(F)(F)F)n3C)cc2Cl)CC1
• InChI: InChI=1S/C40H48ClF3N12O4/c1-25(27-7-15-56(16-8-27,24-35(57)58)23-26-18-46-19-26)53-11-13-54(14-12-53)39(60)30-5-3-28(17-32(30)41)50-38(59)37-49-21-33(52(37)2)31-22-55(51-36(31)40(42,43)44)34-6-4-29(20-48-34)47-10-9-45/h3-6,17,20-22,26-27,46-47H,1,7-16,18-19,23-24,45H2,2H3,(H-,50,57,58,59,60)/p+1
• InChIKey: UAFHEGVWXXFOBK-UHFFFAOYSA-O
• XLogP: 3.77
• TPSA: 188.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.36
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[4-[4-[[5-[1-[5-(2-aminoethylamino)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]ethenyl]-1-(azetidin-3-ylmethyl)piperidin-1-ium-1-yl]acetic acid?

The IUPAC name of 2-[4-[1-[4-[4-[[5-[1-[5-(2-aminoethylamino)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]ethenyl]-1-(azetidin-3-ylmethyl)piperidin-1-ium-1-yl]acetic acid (CID 169156857) is 2-[4-[1-[4-[4-[[5-[1-[5-(2-aminoethylamino)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]ethenyl]-1-(azetidin-3-ylmethyl)piperidin-1-ium-1-yl]acetic acid.

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

The canonical SMILES for 2-[4-[1-[4-[4-[[5-[1-[5-(2-aminoethylamino)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]ethenyl]-1-(azetidin-3-ylmethyl)piperidin-1-ium-1-yl]acetic acid is C=C(C1CC[N+](CC(=O)O)(CC2CNC2)CC1)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4cn(-c5ccc(NCCN)cn5)nc4C(F)(F)F)n3C)cc2Cl)CC1.

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

The InChIKey is UAFHEGVWXXFOBK-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H48ClF3N12O4/c1-25(27-7-15-56(16-8-27,24-35(57)58)23-26-18-46-19-26)53-11-13-54(14-12-53)39(60)30-5-3-28(17-32(30)41)50-38(59)37-49-21-33(52(37)2)31-22-55(51-36(31)40(42,43)44)34-6-4-29(20-48-34)47-10-9-45/h3-6,17,20-22,26-27,46-47H,1,7-16,18-19,23-24,45H2,2H3,(H-,50,57,58,59,60)/p+1.

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

2-[4-[1-[4-[4-[[5-[1-[5-(2-aminoethylamino)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]ethenyl]-1-(azetidin-3-ylmethyl)piperidin-1-ium-1-yl]acetic acid has a molecular weight of 854.36 g/mol, XLogP of 3.77, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[4-[4-[[5-[1-[5-(2-aminoethylamino)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]ethenyl]-1-(azetidin-3-ylmethyl)piperidin-1-ium-1-yl]acetic acid is sourced from PubChem (CID 169156857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).