8-[4-[(2-amino-3-iodo-4-pyridinyl)oxy]-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one

C25H16F2IN5O2 — CID 71510707

IUPAC8-[4-[(2-amino-3-iodo-4-pyridinyl)oxy]-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one
SMILESNc1nccc(Oc2ccc(Nc3nccc4ccn(-c5ccc(F)cc5)c(=O)c34)cc2F)c1I
InChIInChI=1S/C25H16F2IN5O2/c26-15-1-4-17(5-2-15)33-12-9-14-7-10-31-24(21(14)25(33)34)32-16-3-6-19(18(27)13-16)35-20-8-11-30-23(29)22(20)28/h1-13H,(H2,29,30)(H,31,32)
InChIKeyVLYCWERLMYAMSM-UHFFFAOYSA-N
MW583.34 g/mol
LogP5.78
Rot. Bonds5

About 8-[4-[(2-amino-3-iodo-4-pyridinyl)oxy]-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one

8-[4-[(2-amino-3-iodo-4-pyridinyl)oxy]-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one (PubChem CID 71510707) has the molecular formula C25H16F2IN5O2 and a molecular weight of 583.34 g/mol. Its IUPAC name is 8-[4-[(2-amino-3-iodo-4-pyridinyl)oxy]-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name8-[4-[(2-amino-3-iodo-4-pyridinyl)oxy]-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one
PubChem CID71510707
Molecular FormulaC25H16F2IN5O2
Molecular Weight583.34 g/mol
Exact Mass583.03
IUPAC Name8-[4-[(2-amino-3-iodo-4-pyridinyl)oxy]-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one
SMILESNc1nccc(Oc2ccc(Nc3nccc4ccn(-c5ccc(F)cc5)c(=O)c34)cc2F)c1I
InChIInChI=1S/C25H16F2IN5O2/c26-15-1-4-17(5-2-15)33-12-9-14-7-10-31-24(21(14)25(33)34)32-16-3-6-19(18(27)13-16)35-20-8-11-30-23(29)22(20)28/h1-13H,(H2,29,30)(H,31,32)
InChIKeyVLYCWERLMYAMSM-UHFFFAOYSA-N
XLogP5.78
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.34
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[(2-amino-3-iodo-4-pyridinyl)oxy]-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one?
The IUPAC name of 8-[4-[(2-amino-3-iodo-4-pyridinyl)oxy]-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one (CID 71510707) is 8-[4-[(2-amino-3-iodo-4-pyridinyl)oxy]-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one.
What is the SMILES notation for 8-[4-[(2-amino-3-iodo-4-pyridinyl)oxy]-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one?
The canonical SMILES for 8-[4-[(2-amino-3-iodo-4-pyridinyl)oxy]-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one is Nc1nccc(Oc2ccc(Nc3nccc4ccn(-c5ccc(F)cc5)c(=O)c34)cc2F)c1I.
What is the InChIKey of 8-[4-[(2-amino-3-iodo-4-pyridinyl)oxy]-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one?
The InChIKey is VLYCWERLMYAMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F2IN5O2/c26-15-1-4-17(5-2-15)33-12-9-14-7-10-31-24(21(14)25(33)34)32-16-3-6-19(18(27)13-16)35-20-8-11-30-23(29)22(20)28/h1-13H,(H2,29,30)(H,31,32).
What are the key properties of 8-[4-[(2-amino-3-iodo-4-pyridinyl)oxy]-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one?
8-[4-[(2-amino-3-iodo-4-pyridinyl)oxy]-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one has a molecular weight of 583.34 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(2-amino-3-iodo-4-pyridinyl)oxy]-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one is sourced from PubChem (CID 71510707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).