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

C39H46ClF3N11O5+ — CID 169157006

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

2-[4-[(3R)-4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]-3-ethylpiperazine-1-carbonyl]-1-(azetidin-3-ylmethyl)piperidin-1-ium-1-yl]acetic acid (PubChem CID 169157006) has the molecular formula C39H46ClF3N11O5+ and a molecular weight of 841.32 g/mol. Its IUPAC name is 2-[4-[(3R)-4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]-3-ethylpiperazine-1-carbonyl]-1-(azetidin-3-ylmethyl)piperidin-1-ium-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(3R)-4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]-3-ethylpiperazine-1-carbonyl]-1-(azetidin-3-ylmethyl)piperidin-1-ium-1-yl]acetic acid
• PubChem CID: 169157006
• Molecular Formula: C39H46ClF3N11O5+
• Molecular Weight: 841.32 g/mol
• Exact Mass: 840.33
• IUPAC Name: 2-[4-[(3R)-4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]-3-ethylpiperazine-1-carbonyl]-1-(azetidin-3-ylmethyl)piperidin-1-ium-1-yl]acetic acid
• SMILES: CC[C@@H]1CN(C(=O)C2CC[N+](CC(=O)O)(CC3CNC3)CC2)CCN1C(=O)c1ccc(NC(=O)c2ncc(-c3cn(-c4ccc(N)cn4)nc3C(F)(F)F)n2C)cc1Cl
• InChI: InChI=1S/C39H45ClF3N11O5/c1-3-27-19-51(37(58)24-8-12-54(13-9-24,22-33(55)56)21-23-15-45-16-23)10-11-52(27)38(59)28-6-5-26(14-30(28)40)48-36(57)35-47-18-31(50(35)2)29-20-53(49-34(29)39(41,42)43)32-7-4-25(44)17-46-32/h4-7,14,17-18,20,23-24,27,45H,3,8-13,15-16,19,21-22,44H2,1-2H3,(H-,48,55,56,57,59)/p+1/t24?,27-,54?/m1/s1
• InChIKey: AXTFVBPGTZTSPN-ZMSVQXOOSA-O
• XLogP: 3.77
• TPSA: 193.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.32
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(3R)-4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]-3-ethylpiperazine-1-carbonyl]-1-(azetidin-3-ylmethyl)piperidin-1-ium-1-yl]acetic acid (CID 169157006) is 2-[4-[(3R)-4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]-3-ethylpiperazine-1-carbonyl]-1-(azetidin-3-ylmethyl)piperidin-1-ium-1-yl]acetic acid.

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

The canonical SMILES for 2-[4-[(3R)-4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]-3-ethylpiperazine-1-carbonyl]-1-(azetidin-3-ylmethyl)piperidin-1-ium-1-yl]acetic acid is CC[C@@H]1CN(C(=O)C2CC[N+](CC(=O)O)(CC3CNC3)CC2)CCN1C(=O)c1ccc(NC(=O)c2ncc(-c3cn(-c4ccc(N)cn4)nc3C(F)(F)F)n2C)cc1Cl.

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

The InChIKey is AXTFVBPGTZTSPN-ZMSVQXOOSA-O. The full InChI is InChI=1S/C39H45ClF3N11O5/c1-3-27-19-51(37(58)24-8-12-54(13-9-24,22-33(55)56)21-23-15-45-16-23)10-11-52(27)38(59)28-6-5-26(14-30(28)40)48-36(57)35-47-18-31(50(35)2)29-20-53(49-34(29)39(41,42)43)32-7-4-25(44)17-46-32/h4-7,14,17-18,20,23-24,27,45H,3,8-13,15-16,19,21-22,44H2,1-2H3,(H-,48,55,56,57,59)/p+1/t24?,27-,54?/m1/s1.

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

2-[4-[(3R)-4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]-3-ethylpiperazine-1-carbonyl]-1-(azetidin-3-ylmethyl)piperidin-1-ium-1-yl]acetic acid has a molecular weight of 841.32 g/mol, XLogP of 3.77, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3R)-4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]-3-ethylpiperazine-1-carbonyl]-1-(azetidin-3-ylmethyl)piperidin-1-ium-1-yl]acetic acid is sourced from PubChem (CID 169157006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).