8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine

C25H21ClF2N4O — CID 24898749

IUPAC8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine
SMILES[O-][n+]1ccc2c(-c3ccc(F)cc3F)cc(NC3CCNCC3)nc2c1-c1ccccc1Cl
InChIInChI=1S/C25H21ClF2N4O/c26-21-4-2-1-3-19(21)25-24-18(9-12-32(25)33)20(17-6-5-15(27)13-22(17)28)14-23(31-24)30-16-7-10-29-11-8-16/h1-6,9,12-14,16,29H,7-8,10-11H2,(H,30,31)
InChIKeyJHXADCQQTHHUPC-UHFFFAOYSA-N
MW466.92 g/mol
LogP5.30
Rot. Bonds4

About 8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine

8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine (PubChem CID 24898749) has the molecular formula C25H21ClF2N4O and a molecular weight of 466.92 g/mol. Its IUPAC name is 8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine.

Molecular Properties

Compound Name8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine
PubChem CID24898749
Molecular FormulaC25H21ClF2N4O
Molecular Weight466.92 g/mol
Exact Mass466.14
IUPAC Name8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine
SMILES[O-][n+]1ccc2c(-c3ccc(F)cc3F)cc(NC3CCNCC3)nc2c1-c1ccccc1Cl
InChIInChI=1S/C25H21ClF2N4O/c26-21-4-2-1-3-19(21)25-24-18(9-12-32(25)33)20(17-6-5-15(27)13-22(17)28)14-23(31-24)30-16-7-10-29-11-8-16/h1-6,9,12-14,16,29H,7-8,10-11H2,(H,30,31)
InChIKeyJHXADCQQTHHUPC-UHFFFAOYSA-N
XLogP5.30
TPSA63.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.92
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine?
The IUPAC name of 8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine (CID 24898749) is 8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine.
What is the SMILES notation for 8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine?
The canonical SMILES for 8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine is [O-][n+]1ccc2c(-c3ccc(F)cc3F)cc(NC3CCNCC3)nc2c1-c1ccccc1Cl.
What is the InChIKey of 8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine?
The InChIKey is JHXADCQQTHHUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF2N4O/c26-21-4-2-1-3-19(21)25-24-18(9-12-32(25)33)20(17-6-5-15(27)13-22(17)28)14-23(31-24)30-16-7-10-29-11-8-16/h1-6,9,12-14,16,29H,7-8,10-11H2,(H,30,31).
What are the key properties of 8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine?
8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine has a molecular weight of 466.92 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine is sourced from PubChem (CID 24898749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).