2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[4-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate

C41H46ClF4N9O6 — CID 166473920

About 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[4-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate

2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[4-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate (PubChem CID 166473920) has the molecular formula C41H46ClF4N9O6 and a molecular weight of 872.32 g/mol. Its IUPAC name is 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[4-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate.

Molecular Properties

• Compound Name: 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[4-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate
• PubChem CID: 166473920
• Molecular Formula: C41H46ClF4N9O6
• Molecular Weight: 872.32 g/mol
• Exact Mass: 871.32
• IUPAC Name: 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[4-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate
• SMILES: Cc1nn(CCOC(F)F)cc1-c1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C5CC[N+](CC(=O)[O-])(CC6CNC6)CC5)CC4)c(Cl)c3)n2C)c(F)c1F
• InChI: InChI=1S/C41H46ClF4N9O6/c1-24-31(21-54(50-24)13-16-61-41(45)46)28-5-6-30(36(44)35(28)43)33-20-48-37(51(33)2)38(58)49-27-3-4-29(32(42)17-27)40(60)53-11-9-52(10-12-53)39(59)26-7-14-55(15-8-26,23-34(56)57)22-25-18-47-19-25/h3-6,17,20-21,25-26,41,47H,7-16,18-19,22-23H2,1-2H3,(H-,49,56,57,58,60)
• InChIKey: YMSBBCORQXRGQF-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 166.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.32
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
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-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[4-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate?

The IUPAC name of 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[4-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate (CID 166473920) is 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[4-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate.

What is the SMILES notation for 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[4-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate?

The canonical SMILES for 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[4-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate is Cc1nn(CCOC(F)F)cc1-c1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C5CC[N+](CC(=O)[O-])(CC6CNC6)CC5)CC4)c(Cl)c3)n2C)c(F)c1F.

What is the InChIKey of 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[4-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate?

The InChIKey is YMSBBCORQXRGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46ClF4N9O6/c1-24-31(21-54(50-24)13-16-61-41(45)46)28-5-6-30(36(44)35(28)43)33-20-48-37(51(33)2)38(58)49-27-3-4-29(32(42)17-27)40(60)53-11-9-52(10-12-53)39(59)26-7-14-55(15-8-26,23-34(56)57)22-25-18-47-19-25/h3-6,17,20-21,25-26,41,47H,7-16,18-19,22-23H2,1-2H3,(H-,49,56,57,58,60).

What are the key properties of 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[4-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate?

2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[4-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate has a molecular weight of 872.32 g/mol, XLogP of 3.16, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[4-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate is sourced from PubChem (CID 166473920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).