[1-[1-[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]azetidin-3-yl]-trimethylazanium

C32H35ClF2N7O4+ — CID 172686324

About [1-[1-[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]azetidin-3-yl]-trimethylazanium

[1-[1-[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]azetidin-3-yl]-trimethylazanium (PubChem CID 172686324) has the molecular formula C32H35ClF2N7O4+ and a molecular weight of 655.13 g/mol. Its IUPAC name is [1-[1-[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]azetidin-3-yl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-[1-[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]azetidin-3-yl]-trimethylazanium
• PubChem CID: 172686324
• Molecular Formula: C32H35ClF2N7O4+
• Molecular Weight: 655.13 g/mol
• Exact Mass: 654.24
• IUPAC Name: [1-[1-[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]azetidin-3-yl]-trimethylazanium
• SMILES: Cn1c(-c2ccc(OCC#N)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCC(C(=O)N3CC([N+](C)(C)C)C3)CC2)c(Cl)c1
• InChI: InChI=1S/C32H34ClF2N7O4/c1-39-25(23-7-8-26(46-14-11-36)28(35)27(23)34)16-37-29(39)30(43)38-20-5-6-22(24(33)15-20)32(45)40-12-9-19(10-13-40)31(44)41-17-21(18-41)42(2,3)4/h5-8,15-16,19,21H,9-10,12-14,17-18H2,1-4H3/p+1
• InChIKey: BBVSKTFXFWTUII-UHFFFAOYSA-O
• XLogP: 3.94
• TPSA: 120.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.13
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[1-[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]azetidin-3-yl]-trimethylazanium?

The IUPAC name of [1-[1-[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]azetidin-3-yl]-trimethylazanium (CID 172686324) is [1-[1-[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]azetidin-3-yl]-trimethylazanium.

What is the SMILES notation for [1-[1-[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]azetidin-3-yl]-trimethylazanium?

The canonical SMILES for [1-[1-[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]azetidin-3-yl]-trimethylazanium is Cn1c(-c2ccc(OCC#N)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCC(C(=O)N3CC([N+](C)(C)C)C3)CC2)c(Cl)c1.

What is the InChIKey of [1-[1-[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]azetidin-3-yl]-trimethylazanium?

The InChIKey is BBVSKTFXFWTUII-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H34ClF2N7O4/c1-39-25(23-7-8-26(46-14-11-36)28(35)27(23)34)16-37-29(39)30(43)38-20-5-6-22(24(33)15-20)32(45)40-12-9-19(10-13-40)31(44)41-17-21(18-41)42(2,3)4/h5-8,15-16,19,21H,9-10,12-14,17-18H2,1-4H3/p+1.

What are the key properties of [1-[1-[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]azetidin-3-yl]-trimethylazanium?

[1-[1-[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]azetidin-3-yl]-trimethylazanium has a molecular weight of 655.13 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[1-[2-chloro-4-[[5-[4-(cyanomethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]azetidin-3-yl]-trimethylazanium is sourced from PubChem (CID 172686324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).