azetidin-3-ylmethyl-(carboxymethyl)-[2-[[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-ethylamino]ethyl]azanium

C40H50ClF2N10O6+ — CID 166474543

About azetidin-3-ylmethyl-(carboxymethyl)-[2-[[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-ethylamino]ethyl]azanium

azetidin-3-ylmethyl-(carboxymethyl)-[2-[[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-ethylamino]ethyl]azanium (PubChem CID 166474543) has the molecular formula C40H50ClF2N10O6+ and a molecular weight of 840.35 g/mol. Its IUPAC name is azetidin-3-ylmethyl-(carboxymethyl)-[2-[[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-ethylamino]ethyl]azanium.

Molecular Properties

• Compound Name: azetidin-3-ylmethyl-(carboxymethyl)-[2-[[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-ethylamino]ethyl]azanium
• PubChem CID: 166474543
• Molecular Formula: C40H50ClF2N10O6+
• Molecular Weight: 840.35 g/mol
• Exact Mass: 839.36
• IUPAC Name: azetidin-3-ylmethyl-(carboxymethyl)-[2-[[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-ethylamino]ethyl]azanium
• SMILES: CCN(CC[NH+](CC(=O)O)CC1CNC1)C(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(-c5cnn(CCOC)c5C)c(F)c4F)n3C)cc2Cl)CC1
• InChI: InChI=1S/C40H49ClF2N10O6/c1-5-50(11-10-49(24-34(54)55)23-26-19-44-20-26)40(58)52-14-12-51(13-15-52)39(57)29-7-6-27(18-32(29)41)47-38(56)37-45-22-33(48(37)3)30-9-8-28(35(42)36(30)43)31-21-46-53(25(31)2)16-17-59-4/h6-9,18,21-22,26,44H,5,10-17,19-20,23-24H2,1-4H3,(H,47,56)(H,54,55)/p+1
• InChIKey: YOEIZISXIOVFAL-UHFFFAOYSA-O
• XLogP: 2.48
• TPSA: 171.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	840.35
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of azetidin-3-ylmethyl-(carboxymethyl)-[2-[[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-ethylamino]ethyl]azanium?

The IUPAC name of azetidin-3-ylmethyl-(carboxymethyl)-[2-[[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-ethylamino]ethyl]azanium (CID 166474543) is azetidin-3-ylmethyl-(carboxymethyl)-[2-[[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-ethylamino]ethyl]azanium.

What is the SMILES notation for azetidin-3-ylmethyl-(carboxymethyl)-[2-[[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-ethylamino]ethyl]azanium?

The canonical SMILES for azetidin-3-ylmethyl-(carboxymethyl)-[2-[[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-ethylamino]ethyl]azanium is CCN(CC[NH+](CC(=O)O)CC1CNC1)C(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(-c5cnn(CCOC)c5C)c(F)c4F)n3C)cc2Cl)CC1.

What is the InChIKey of azetidin-3-ylmethyl-(carboxymethyl)-[2-[[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-ethylamino]ethyl]azanium?

The InChIKey is YOEIZISXIOVFAL-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H49ClF2N10O6/c1-5-50(11-10-49(24-34(54)55)23-26-19-44-20-26)40(58)52-14-12-51(13-15-52)39(57)29-7-6-27(18-32(29)41)47-38(56)37-45-22-33(48(37)3)30-9-8-28(35(42)36(30)43)31-21-46-53(25(31)2)16-17-59-4/h6-9,18,21-22,26,44H,5,10-17,19-20,23-24H2,1-4H3,(H,47,56)(H,54,55)/p+1.

What are the key properties of azetidin-3-ylmethyl-(carboxymethyl)-[2-[[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-ethylamino]ethyl]azanium?

azetidin-3-ylmethyl-(carboxymethyl)-[2-[[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-ethylamino]ethyl]azanium has a molecular weight of 840.35 g/mol, XLogP of 2.48, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for azetidin-3-ylmethyl-(carboxymethyl)-[2-[[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-ethylamino]ethyl]azanium is sourced from PubChem (CID 166474543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).