2-anilino-7-(2-methylpropylsulfanyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one

C25H22F3N3OS — CID 10162237

IUPAC2-anilino-7-(2-methylpropylsulfanyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
SMILESCC(C)CSc1cc(C(F)(F)F)c2c(=O)cc(Nc3ccccc3)n(-c3ccccc3)c2n1
InChIInChI=1S/C25H22F3N3OS/c1-16(2)15-33-22-13-19(25(26,27)28)23-20(32)14-21(29-17-9-5-3-6-10-17)31(24(23)30-22)18-11-7-4-8-12-18/h3-14,16,29H,15H2,1-2H3
InChIKeyQHCPXAJLWYBPKV-UHFFFAOYSA-N
MW469.53 g/mol
LogP6.90
Rot. Bonds6

About 2-anilino-7-(2-methylpropylsulfanyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one

2-anilino-7-(2-methylpropylsulfanyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one (PubChem CID 10162237) has the molecular formula C25H22F3N3OS and a molecular weight of 469.53 g/mol. Its IUPAC name is 2-anilino-7-(2-methylpropylsulfanyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name2-anilino-7-(2-methylpropylsulfanyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
PubChem CID10162237
Molecular FormulaC25H22F3N3OS
Molecular Weight469.53 g/mol
Exact Mass469.14
IUPAC Name2-anilino-7-(2-methylpropylsulfanyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
SMILESCC(C)CSc1cc(C(F)(F)F)c2c(=O)cc(Nc3ccccc3)n(-c3ccccc3)c2n1
InChIInChI=1S/C25H22F3N3OS/c1-16(2)15-33-22-13-19(25(26,27)28)23-20(32)14-21(29-17-9-5-3-6-10-17)31(24(23)30-22)18-11-7-4-8-12-18/h3-14,16,29H,15H2,1-2H3
InChIKeyQHCPXAJLWYBPKV-UHFFFAOYSA-N
XLogP6.90
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.53
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Anilino-1-phenyl-7-thiophen-3-yl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
CID 10115683
2-Anilino-7-(4-methylpiperazin-1-yl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
CID 10116626
2-Anilino-7-(2-methylpropylsulfonyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
CID 10141797
N-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-5,8-dihydro-1,8-naphthyridin-2-yl]methanesulfonamide
CID 10162479
2-Anilino-7-(diethylamino)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
CID 10182514
2-Anilino-7-ethylsulfanyl-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
CID 10225308
2-[[7-Anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]acetamide
CID 10227084
2-anilino-1-phenyl-7-(1-piperidinyl)-5-(trifluoromethyl)-1,8-naphthyridin-4(1H)-one
CID 10298500
Ethyl {[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-5,8-dihydro-1,8-naphthyridin-2-yl]sulfanyl}acetate
CID 11684737
1-[7-Anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]-3-phenylurea
CID 20790395
2-[[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]-N-methylacetamide
CID 20790465
2-[[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 20790466

Frequently Asked Questions

What is the IUPAC name of 2-anilino-7-(2-methylpropylsulfanyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
The IUPAC name of 2-anilino-7-(2-methylpropylsulfanyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one (CID 10162237) is 2-anilino-7-(2-methylpropylsulfanyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one.
What is the SMILES notation for 2-anilino-7-(2-methylpropylsulfanyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
The canonical SMILES for 2-anilino-7-(2-methylpropylsulfanyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one is CC(C)CSc1cc(C(F)(F)F)c2c(=O)cc(Nc3ccccc3)n(-c3ccccc3)c2n1.
What is the InChIKey of 2-anilino-7-(2-methylpropylsulfanyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
The InChIKey is QHCPXAJLWYBPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3OS/c1-16(2)15-33-22-13-19(25(26,27)28)23-20(32)14-21(29-17-9-5-3-6-10-17)31(24(23)30-22)18-11-7-4-8-12-18/h3-14,16,29H,15H2,1-2H3.
What are the key properties of 2-anilino-7-(2-methylpropylsulfanyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
2-anilino-7-(2-methylpropylsulfanyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one has a molecular weight of 469.53 g/mol, XLogP of 6.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-7-(2-methylpropylsulfanyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one is sourced from PubChem (CID 10162237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).