3-[4-[[5-(3,4-dimethoxy-N-methylanilino)-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]prop-2-ynyl-trimethylazanium formate

C32H33F3N4O4S — CID 118577297

About 3-[4-[[5-(3,4-dimethoxy-N-methylanilino)-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]prop-2-ynyl-trimethylazanium formate

3-[4-[[5-(3,4-dimethoxy-N-methylanilino)-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]prop-2-ynyl-trimethylazanium formate (PubChem CID 118577297) has the molecular formula C32H33F3N4O4S and a molecular weight of 626.70 g/mol. Its IUPAC name is 3-[4-[[5-(3,4-dimethoxy-N-methylanilino)-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]prop-2-ynyl-trimethylazanium formate.

Molecular Properties

• Compound Name: 3-[4-[[5-(3,4-dimethoxy-N-methylanilino)-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]prop-2-ynyl-trimethylazanium formate
• PubChem CID: 118577297
• Molecular Formula: C32H33F3N4O4S
• Molecular Weight: 626.70 g/mol
• Exact Mass: 626.22
• IUPAC Name: 3-[4-[[5-(3,4-dimethoxy-N-methylanilino)-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]prop-2-ynyl-trimethylazanium formate
• SMILES: COc1ccc(N(C)c2cnc(SCc3c(F)cc(C#CC[N+](C)(C)C)cc3F)n2-c2ccc(F)cc2)cc1OC.O=C[O-]
• InChI: InChI=1S/C31H32F3N4O2S.CH2O2/c1-36(24-13-14-28(39-5)29(18-24)40-6)30-19-35-31(37(30)23-11-9-22(32)10-12-23)41-20-25-26(33)16-21(17-27(25)34)8-7-15-38(2,3)4;2-1-3/h9-14,16-19H,15,20H2,1-6H3;1H,(H,2,3)/q+1;/p-1
• InChIKey: NHDCYENIRLCSCH-UHFFFAOYSA-M
• XLogP: 4.79
• TPSA: 79.65 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.70
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-(3,4-dimethoxy-N-methylanilino)-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]prop-2-ynyl-trimethylazanium formate?

The IUPAC name of 3-[4-[[5-(3,4-dimethoxy-N-methylanilino)-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]prop-2-ynyl-trimethylazanium formate (CID 118577297) is 3-[4-[[5-(3,4-dimethoxy-N-methylanilino)-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]prop-2-ynyl-trimethylazanium formate.

What is the SMILES notation for 3-[4-[[5-(3,4-dimethoxy-N-methylanilino)-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]prop-2-ynyl-trimethylazanium formate?

The canonical SMILES for 3-[4-[[5-(3,4-dimethoxy-N-methylanilino)-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]prop-2-ynyl-trimethylazanium formate is COc1ccc(N(C)c2cnc(SCc3c(F)cc(C#CC[N+](C)(C)C)cc3F)n2-c2ccc(F)cc2)cc1OC.O=C[O-].

What is the InChIKey of 3-[4-[[5-(3,4-dimethoxy-N-methylanilino)-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]prop-2-ynyl-trimethylazanium formate?

The InChIKey is NHDCYENIRLCSCH-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H32F3N4O2S.CH2O2/c1-36(24-13-14-28(39-5)29(18-24)40-6)30-19-35-31(37(30)23-11-9-22(32)10-12-23)41-20-25-26(33)16-21(17-27(25)34)8-7-15-38(2,3)4;2-1-3/h9-14,16-19H,15,20H2,1-6H3;1H,(H,2,3)/q+1;/p-1.

What are the key properties of 3-[4-[[5-(3,4-dimethoxy-N-methylanilino)-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]prop-2-ynyl-trimethylazanium formate?

3-[4-[[5-(3,4-dimethoxy-N-methylanilino)-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]prop-2-ynyl-trimethylazanium formate has a molecular weight of 626.70 g/mol, XLogP of 4.79, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[5-(3,4-dimethoxy-N-methylanilino)-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]prop-2-ynyl-trimethylazanium formate is sourced from PubChem (CID 118577297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).