2-anilino-5-(2,2-difluoroethoxy)-7-methyl-1-[(3E,5Z)-octa-3,5,7-trien-4-yl]-1,8-naphthyridin-4-one

C25H25F2N3O2 — CID 142225562

IUPAC2-anilino-5-(2,2-difluoroethoxy)-7-methyl-1-[(3E,5Z)-octa-3,5,7-trien-4-yl]-1,8-naphthyridin-4-one
SMILESC=C/C=C\C(=C/CC)n1c(Nc2ccccc2)cc(=O)c2c(OCC(F)F)cc(C)nc21
InChIInChI=1S/C25H25F2N3O2/c1-4-6-13-19(10-5-2)30-23(29-18-11-8-7-9-12-18)15-20(31)24-21(32-16-22(26)27)14-17(3)28-25(24)30/h4,6-15,22,29H,1,5,16H2,2-3H3/b13-6-,19-10+
InChIKeyPYPDMFDMKCJCGT-YBPLMPTBSA-N
MW437.49 g/mol
LogP6.09
Rot. Bonds9

About 2-anilino-5-(2,2-difluoroethoxy)-7-methyl-1-[(3E,5Z)-octa-3,5,7-trien-4-yl]-1,8-naphthyridin-4-one

2-anilino-5-(2,2-difluoroethoxy)-7-methyl-1-[(3E,5Z)-octa-3,5,7-trien-4-yl]-1,8-naphthyridin-4-one (PubChem CID 142225562) has the molecular formula C25H25F2N3O2 and a molecular weight of 437.49 g/mol. Its IUPAC name is 2-anilino-5-(2,2-difluoroethoxy)-7-methyl-1-[(3E,5Z)-octa-3,5,7-trien-4-yl]-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name2-anilino-5-(2,2-difluoroethoxy)-7-methyl-1-[(3E,5Z)-octa-3,5,7-trien-4-yl]-1,8-naphthyridin-4-one
PubChem CID142225562
Molecular FormulaC25H25F2N3O2
Molecular Weight437.49 g/mol
Exact Mass437.19
IUPAC Name2-anilino-5-(2,2-difluoroethoxy)-7-methyl-1-[(3E,5Z)-octa-3,5,7-trien-4-yl]-1,8-naphthyridin-4-one
SMILESC=C/C=C\C(=C/CC)n1c(Nc2ccccc2)cc(=O)c2c(OCC(F)F)cc(C)nc21
InChIInChI=1S/C25H25F2N3O2/c1-4-6-13-19(10-5-2)30-23(29-18-11-8-7-9-12-18)15-20(31)24-21(32-16-22(26)27)14-17(3)28-25(24)30/h4,6-15,22,29H,1,5,16H2,2-3H3/b13-6-,19-10+
InChIKeyPYPDMFDMKCJCGT-YBPLMPTBSA-N
XLogP6.09
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.49
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Acyl-2,6-diaminopyridine deriv. 3f
CID 5330845
2-(3-methoxyphenyl)-7-methyl-1,8-naphthyridin-4(1H)-one
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2-(3-Methoxy-phenyl)-5,7-dimethyl-1H-[1,8]naphthyridin-4-one
CID 5468699
7-Ethoxy-2-phenyl-1,8-naphthyridin-4-ol
CID 10706862
2-ethoxy-N-[1,1,1,3,3,3-hexafluoro-2-[(6-methyl-2-pyridinyl)amino]propan-2-yl]benzamide
CID 2729351
2-(2-Methoxy-phenyl)-7-methyl-1H-[1,8]naphthyridin-4-one
CID 5468700
2-(2-Methoxy-phenyl)-5,7-dimethyl-1H-[1,8]naphthyridin-4-one
CID 5468701
2-(4-Methoxy-phenyl)-7-methyl-1H-[1,8]naphthyridin-4-one
CID 5468702
2-(4-Methoxy-phenyl)-5,7-dimethyl-1H-[1,8]naphthyridin-4-one
CID 5468703
US20240228491, Example 31
CID 172056560
N-(4-ethoxyphenyl)-1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide
CID 4075939
2-[(3-methoxyphenyl)methyl]-7-methyl-1H-1,8-naphthyridin-4-one
CID 397847

Frequently Asked Questions

What is the IUPAC name of 2-anilino-5-(2,2-difluoroethoxy)-7-methyl-1-[(3E,5Z)-octa-3,5,7-trien-4-yl]-1,8-naphthyridin-4-one?
The IUPAC name of 2-anilino-5-(2,2-difluoroethoxy)-7-methyl-1-[(3E,5Z)-octa-3,5,7-trien-4-yl]-1,8-naphthyridin-4-one (CID 142225562) is 2-anilino-5-(2,2-difluoroethoxy)-7-methyl-1-[(3E,5Z)-octa-3,5,7-trien-4-yl]-1,8-naphthyridin-4-one.
What is the SMILES notation for 2-anilino-5-(2,2-difluoroethoxy)-7-methyl-1-[(3E,5Z)-octa-3,5,7-trien-4-yl]-1,8-naphthyridin-4-one?
The canonical SMILES for 2-anilino-5-(2,2-difluoroethoxy)-7-methyl-1-[(3E,5Z)-octa-3,5,7-trien-4-yl]-1,8-naphthyridin-4-one is C=C/C=C\C(=C/CC)n1c(Nc2ccccc2)cc(=O)c2c(OCC(F)F)cc(C)nc21.
What is the InChIKey of 2-anilino-5-(2,2-difluoroethoxy)-7-methyl-1-[(3E,5Z)-octa-3,5,7-trien-4-yl]-1,8-naphthyridin-4-one?
The InChIKey is PYPDMFDMKCJCGT-YBPLMPTBSA-N. The full InChI is InChI=1S/C25H25F2N3O2/c1-4-6-13-19(10-5-2)30-23(29-18-11-8-7-9-12-18)15-20(31)24-21(32-16-22(26)27)14-17(3)28-25(24)30/h4,6-15,22,29H,1,5,16H2,2-3H3/b13-6-,19-10+.
What are the key properties of 2-anilino-5-(2,2-difluoroethoxy)-7-methyl-1-[(3E,5Z)-octa-3,5,7-trien-4-yl]-1,8-naphthyridin-4-one?
2-anilino-5-(2,2-difluoroethoxy)-7-methyl-1-[(3E,5Z)-octa-3,5,7-trien-4-yl]-1,8-naphthyridin-4-one has a molecular weight of 437.49 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-5-(2,2-difluoroethoxy)-7-methyl-1-[(3E,5Z)-octa-3,5,7-trien-4-yl]-1,8-naphthyridin-4-one is sourced from PubChem (CID 142225562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).