2-(2-fluorophenyl)-6-(1-methylpyrazol-4-yl)-4-(6-oxido-2,6-naphthyridin-6-ium-1-yl)-1,8-naphthyridine

C26H17FN6O — CID 66632110

IUPAC2-(2-fluorophenyl)-6-(1-methylpyrazol-4-yl)-4-(6-oxido-2,6-naphthyridin-6-ium-1-yl)-1,8-naphthyridine
SMILESCn1cc(-c2cnc3nc(-c4ccccc4F)cc(-c4nccc5c[n+]([O-])ccc45)c3c2)cn1
InChIInChI=1S/C26H17FN6O/c1-32-14-18(13-30-32)17-10-22-21(25-19-7-9-33(34)15-16(19)6-8-28-25)11-24(31-26(22)29-12-17)20-4-2-3-5-23(20)27/h2-15H,1H3
InChIKeyIFXOXCCEOLEPRJ-UHFFFAOYSA-N
MW448.46 g/mol
LogP4.68
Rot. Bonds3

About 2-(2-fluorophenyl)-6-(1-methylpyrazol-4-yl)-4-(6-oxido-2,6-naphthyridin-6-ium-1-yl)-1,8-naphthyridine

2-(2-fluorophenyl)-6-(1-methylpyrazol-4-yl)-4-(6-oxido-2,6-naphthyridin-6-ium-1-yl)-1,8-naphthyridine (PubChem CID 66632110) has the molecular formula C26H17FN6O and a molecular weight of 448.46 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-6-(1-methylpyrazol-4-yl)-4-(6-oxido-2,6-naphthyridin-6-ium-1-yl)-1,8-naphthyridine.

Molecular Properties

Compound Name2-(2-fluorophenyl)-6-(1-methylpyrazol-4-yl)-4-(6-oxido-2,6-naphthyridin-6-ium-1-yl)-1,8-naphthyridine
PubChem CID66632110
Molecular FormulaC26H17FN6O
Molecular Weight448.46 g/mol
Exact Mass448.14
IUPAC Name2-(2-fluorophenyl)-6-(1-methylpyrazol-4-yl)-4-(6-oxido-2,6-naphthyridin-6-ium-1-yl)-1,8-naphthyridine
SMILESCn1cc(-c2cnc3nc(-c4ccccc4F)cc(-c4nccc5c[n+]([O-])ccc45)c3c2)cn1
InChIInChI=1S/C26H17FN6O/c1-32-14-18(13-30-32)17-10-22-21(25-19-7-9-33(34)15-16(19)6-8-28-25)11-24(31-26(22)29-12-17)20-4-2-3-5-23(20)27/h2-15H,1H3
InChIKeyIFXOXCCEOLEPRJ-UHFFFAOYSA-N
XLogP4.68
TPSA83.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-6-(1-methylpyrazol-4-yl)-4-(6-oxido-2,6-naphthyridin-6-ium-1-yl)-1,8-naphthyridine?
The IUPAC name of 2-(2-fluorophenyl)-6-(1-methylpyrazol-4-yl)-4-(6-oxido-2,6-naphthyridin-6-ium-1-yl)-1,8-naphthyridine (CID 66632110) is 2-(2-fluorophenyl)-6-(1-methylpyrazol-4-yl)-4-(6-oxido-2,6-naphthyridin-6-ium-1-yl)-1,8-naphthyridine.
What is the SMILES notation for 2-(2-fluorophenyl)-6-(1-methylpyrazol-4-yl)-4-(6-oxido-2,6-naphthyridin-6-ium-1-yl)-1,8-naphthyridine?
The canonical SMILES for 2-(2-fluorophenyl)-6-(1-methylpyrazol-4-yl)-4-(6-oxido-2,6-naphthyridin-6-ium-1-yl)-1,8-naphthyridine is Cn1cc(-c2cnc3nc(-c4ccccc4F)cc(-c4nccc5c[n+]([O-])ccc45)c3c2)cn1.
What is the InChIKey of 2-(2-fluorophenyl)-6-(1-methylpyrazol-4-yl)-4-(6-oxido-2,6-naphthyridin-6-ium-1-yl)-1,8-naphthyridine?
The InChIKey is IFXOXCCEOLEPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17FN6O/c1-32-14-18(13-30-32)17-10-22-21(25-19-7-9-33(34)15-16(19)6-8-28-25)11-24(31-26(22)29-12-17)20-4-2-3-5-23(20)27/h2-15H,1H3.
What are the key properties of 2-(2-fluorophenyl)-6-(1-methylpyrazol-4-yl)-4-(6-oxido-2,6-naphthyridin-6-ium-1-yl)-1,8-naphthyridine?
2-(2-fluorophenyl)-6-(1-methylpyrazol-4-yl)-4-(6-oxido-2,6-naphthyridin-6-ium-1-yl)-1,8-naphthyridine has a molecular weight of 448.46 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-6-(1-methylpyrazol-4-yl)-4-(6-oxido-2,6-naphthyridin-6-ium-1-yl)-1,8-naphthyridine is sourced from PubChem (CID 66632110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).