6-(4-fluorophenyl)-8-methoxy-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]quinazolin-4-amine;formic acid

C24H20F4N4O4 — CID 175708641

About 6-(4-fluorophenyl)-8-methoxy-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]quinazolin-4-amine;formic acid

6-(4-fluorophenyl)-8-methoxy-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]quinazolin-4-amine;formic acid (PubChem CID 175708641) has the molecular formula C24H20F4N4O4 and a molecular weight of 504.44 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-8-methoxy-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]quinazolin-4-amine;formic acid.

Molecular Properties

• Compound Name: 6-(4-fluorophenyl)-8-methoxy-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]quinazolin-4-amine;formic acid
• PubChem CID: 175708641
• Molecular Formula: C24H20F4N4O4
• Molecular Weight: 504.44 g/mol
• Exact Mass: 504.14
• IUPAC Name: 6-(4-fluorophenyl)-8-methoxy-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]quinazolin-4-amine;formic acid
• SMILES: COc1cc(-c2ccc(F)cc2)cc2c(N[C@H](C)c3ccc(C(F)(F)F)[n+]([O-])c3)ncnc12.O=CO
• InChI: InChI=1S/C23H18F4N4O2.CH2O2/c1-13(15-5-8-20(23(25,26)27)31(32)11-15)30-22-18-9-16(14-3-6-17(24)7-4-14)10-19(33-2)21(18)28-12-29-22;2-1-3/h3-13H,1-2H3,(H,28,29,30);1H,(H,2,3)/t13-;/m1./s1
• InChIKey: NEXPQQLCQMPIQQ-BTQNPOSSSA-N
• XLogP: 4.97
• TPSA: 111.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.44
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-8-methoxy-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]quinazolin-4-amine;formic acid?

The IUPAC name of 6-(4-fluorophenyl)-8-methoxy-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]quinazolin-4-amine;formic acid (CID 175708641) is 6-(4-fluorophenyl)-8-methoxy-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]quinazolin-4-amine;formic acid.

What is the SMILES notation for 6-(4-fluorophenyl)-8-methoxy-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]quinazolin-4-amine;formic acid?

The canonical SMILES for 6-(4-fluorophenyl)-8-methoxy-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]quinazolin-4-amine;formic acid is COc1cc(-c2ccc(F)cc2)cc2c(N[C@H](C)c3ccc(C(F)(F)F)[n+]([O-])c3)ncnc12.O=CO.

What is the InChIKey of 6-(4-fluorophenyl)-8-methoxy-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]quinazolin-4-amine;formic acid?

The InChIKey is NEXPQQLCQMPIQQ-BTQNPOSSSA-N. The full InChI is InChI=1S/C23H18F4N4O2.CH2O2/c1-13(15-5-8-20(23(25,26)27)31(32)11-15)30-22-18-9-16(14-3-6-17(24)7-4-14)10-19(33-2)21(18)28-12-29-22;2-1-3/h3-13H,1-2H3,(H,28,29,30);1H,(H,2,3)/t13-;/m1./s1.

What are the key properties of 6-(4-fluorophenyl)-8-methoxy-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]quinazolin-4-amine;formic acid?

6-(4-fluorophenyl)-8-methoxy-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]quinazolin-4-amine;formic acid has a molecular weight of 504.44 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-fluorophenyl)-8-methoxy-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]quinazolin-4-amine;formic acid is sourced from PubChem (CID 175708641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).