azetidin-3-ylmethyl-(carboxymethyl)-[3-[4-[2-chloro-4-[[5-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl]azanium

C39H46ClF3N9O6+ — CID 169156890

About azetidin-3-ylmethyl-(carboxymethyl)-[3-[4-[2-chloro-4-[[5-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl]azanium

azetidin-3-ylmethyl-(carboxymethyl)-[3-[4-[2-chloro-4-[[5-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl]azanium (PubChem CID 169156890) has the molecular formula C39H46ClF3N9O6+ and a molecular weight of 829.30 g/mol. Its IUPAC name is azetidin-3-ylmethyl-(carboxymethyl)-[3-[4-[2-chloro-4-[[5-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl]azanium.

Molecular Properties

• Compound Name: azetidin-3-ylmethyl-(carboxymethyl)-[3-[4-[2-chloro-4-[[5-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl]azanium
• PubChem CID: 169156890
• Molecular Formula: C39H46ClF3N9O6+
• Molecular Weight: 829.30 g/mol
• Exact Mass: 828.32
• IUPAC Name: azetidin-3-ylmethyl-(carboxymethyl)-[3-[4-[2-chloro-4-[[5-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl]azanium
• SMILES: CCC(CC[NH+](CC(=O)O)CC1CNC1)C(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4cn(-c5ccc(OC)cc5)nc4C(F)(F)F)n3C)cc2Cl)CC1
• InChI: InChI=1S/C39H45ClF3N9O6/c1-4-25(11-12-49(23-33(53)54)21-24-18-44-19-24)37(56)50-13-15-51(16-14-50)38(57)29-10-5-26(17-31(29)40)46-36(55)35-45-20-32(48(35)2)30-22-52(47-34(30)39(41,42)43)27-6-8-28(58-3)9-7-27/h5-10,17,20,22,24-25,44H,4,11-16,18-19,21,23H2,1-3H3,(H,46,55)(H,53,54)/p+1
• InChIKey: WJTZSHSVAJDCGL-UHFFFAOYSA-O
• XLogP: 3.10
• TPSA: 168.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	829.30
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of azetidin-3-ylmethyl-(carboxymethyl)-[3-[4-[2-chloro-4-[[5-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl]azanium (CID 169156890) is azetidin-3-ylmethyl-(carboxymethyl)-[3-[4-[2-chloro-4-[[5-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl]azanium.

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

The canonical SMILES for azetidin-3-ylmethyl-(carboxymethyl)-[3-[4-[2-chloro-4-[[5-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl]azanium is CCC(CC[NH+](CC(=O)O)CC1CNC1)C(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4cn(-c5ccc(OC)cc5)nc4C(F)(F)F)n3C)cc2Cl)CC1.

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

The InChIKey is WJTZSHSVAJDCGL-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H45ClF3N9O6/c1-4-25(11-12-49(23-33(53)54)21-24-18-44-19-24)37(56)50-13-15-51(16-14-50)38(57)29-10-5-26(17-31(29)40)46-36(55)35-45-20-32(48(35)2)30-22-52(47-34(30)39(41,42)43)27-6-8-28(58-3)9-7-27/h5-10,17,20,22,24-25,44H,4,11-16,18-19,21,23H2,1-3H3,(H,46,55)(H,53,54)/p+1.

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

azetidin-3-ylmethyl-(carboxymethyl)-[3-[4-[2-chloro-4-[[5-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl]azanium has a molecular weight of 829.30 g/mol, XLogP of 3.10, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for azetidin-3-ylmethyl-(carboxymethyl)-[3-[4-[2-chloro-4-[[5-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl]azanium is sourced from PubChem (CID 169156890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).