3-[4-[4-[[5-[1-[5-(2-aminoethyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]pentyl-(azetidin-3-ylmethyl)-(carboxymethyl)azanium

C39H48ClF3N11O5+ — CID 169156933

About 3-[4-[4-[[5-[1-[5-(2-aminoethyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]pentyl-(azetidin-3-ylmethyl)-(carboxymethyl)azanium

3-[4-[4-[[5-[1-[5-(2-aminoethyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]pentyl-(azetidin-3-ylmethyl)-(carboxymethyl)azanium (PubChem CID 169156933) has the molecular formula C39H48ClF3N11O5+ and a molecular weight of 843.33 g/mol. Its IUPAC name is 3-[4-[4-[[5-[1-[5-(2-aminoethyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]pentyl-(azetidin-3-ylmethyl)-(carboxymethyl)azanium.

Molecular Properties

• Compound Name: 3-[4-[4-[[5-[1-[5-(2-aminoethyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]pentyl-(azetidin-3-ylmethyl)-(carboxymethyl)azanium
• PubChem CID: 169156933
• Molecular Formula: C39H48ClF3N11O5+
• Molecular Weight: 843.33 g/mol
• Exact Mass: 842.35
• IUPAC Name: 3-[4-[4-[[5-[1-[5-(2-aminoethyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]pentyl-(azetidin-3-ylmethyl)-(carboxymethyl)azanium
• SMILES: CCC(CC[NH+](CC(=O)O)CC1CNC1)C(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4cn(-c5ccc(CCN)cn5)nc4C(F)(F)F)n3C)cc2Cl)CC1
• InChI: InChI=1S/C39H47ClF3N11O5/c1-3-26(9-11-51(23-33(55)56)21-25-17-45-18-25)37(58)52-12-14-53(15-13-52)38(59)28-6-5-27(16-30(28)40)48-36(57)35-47-20-31(50(35)2)29-22-54(49-34(29)39(41,42)43)32-7-4-24(8-10-44)19-46-32/h4-7,16,19-20,22,25-26,45H,3,8-15,17-18,21,23,44H2,1-2H3,(H,48,57)(H,55,56)/p+1
• InChIKey: JPIUUFDVUFSHLM-UHFFFAOYSA-O
• XLogP: 1.98
• TPSA: 198.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.33
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[5-[1-[5-(2-aminoethyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]pentyl-(azetidin-3-ylmethyl)-(carboxymethyl)azanium?

The IUPAC name of 3-[4-[4-[[5-[1-[5-(2-aminoethyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]pentyl-(azetidin-3-ylmethyl)-(carboxymethyl)azanium (CID 169156933) is 3-[4-[4-[[5-[1-[5-(2-aminoethyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]pentyl-(azetidin-3-ylmethyl)-(carboxymethyl)azanium.

What is the SMILES notation for 3-[4-[4-[[5-[1-[5-(2-aminoethyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]pentyl-(azetidin-3-ylmethyl)-(carboxymethyl)azanium?

The canonical SMILES for 3-[4-[4-[[5-[1-[5-(2-aminoethyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]pentyl-(azetidin-3-ylmethyl)-(carboxymethyl)azanium is CCC(CC[NH+](CC(=O)O)CC1CNC1)C(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4cn(-c5ccc(CCN)cn5)nc4C(F)(F)F)n3C)cc2Cl)CC1.

What is the InChIKey of 3-[4-[4-[[5-[1-[5-(2-aminoethyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]pentyl-(azetidin-3-ylmethyl)-(carboxymethyl)azanium?

The InChIKey is JPIUUFDVUFSHLM-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H47ClF3N11O5/c1-3-26(9-11-51(23-33(55)56)21-25-17-45-18-25)37(58)52-12-14-53(15-13-52)38(59)28-6-5-27(16-30(28)40)48-36(57)35-47-20-31(50(35)2)29-22-54(49-34(29)39(41,42)43)32-7-4-24(8-10-44)19-46-32/h4-7,16,19-20,22,25-26,45H,3,8-15,17-18,21,23,44H2,1-2H3,(H,48,57)(H,55,56)/p+1.

What are the key properties of 3-[4-[4-[[5-[1-[5-(2-aminoethyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]pentyl-(azetidin-3-ylmethyl)-(carboxymethyl)azanium?

3-[4-[4-[[5-[1-[5-(2-aminoethyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]pentyl-(azetidin-3-ylmethyl)-(carboxymethyl)azanium has a molecular weight of 843.33 g/mol, XLogP of 1.98, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[[5-[1-[5-(2-aminoethyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]pentyl-(azetidin-3-ylmethyl)-(carboxymethyl)azanium is sourced from PubChem (CID 169156933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).