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

C25H22F3N3O3S — CID 10141797

IUPAC2-anilino-7-(2-methylpropylsulfonyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
SMILESCC(C)CS(=O)(=O)c1cc(C(F)(F)F)c2c(=O)cc(Nc3ccccc3)n(-c3ccccc3)c2n1
InChIInChI=1S/C25H22F3N3O3S/c1-16(2)15-35(33,34)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
InChIKeyNCQITCKLRRWDIW-UHFFFAOYSA-N
MW501.53 g/mol
LogP5.58
Rot. Bonds6

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

2-anilino-7-(2-methylpropylsulfonyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one (PubChem CID 10141797) has the molecular formula C25H22F3N3O3S and a molecular weight of 501.53 g/mol. Its IUPAC name is 2-anilino-7-(2-methylpropylsulfonyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name2-anilino-7-(2-methylpropylsulfonyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
PubChem CID10141797
Molecular FormulaC25H22F3N3O3S
Molecular Weight501.53 g/mol
Exact Mass501.13
IUPAC Name2-anilino-7-(2-methylpropylsulfonyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
SMILESCC(C)CS(=O)(=O)c1cc(C(F)(F)F)c2c(=O)cc(Nc3ccccc3)n(-c3ccccc3)c2n1
InChIInChI=1S/C25H22F3N3O3S/c1-16(2)15-35(33,34)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
InChIKeyNCQITCKLRRWDIW-UHFFFAOYSA-N
XLogP5.58
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.53
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-7-(2-methylpropylsulfonyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
The IUPAC name of 2-anilino-7-(2-methylpropylsulfonyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one (CID 10141797) is 2-anilino-7-(2-methylpropylsulfonyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one.
What is the SMILES notation for 2-anilino-7-(2-methylpropylsulfonyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
The canonical SMILES for 2-anilino-7-(2-methylpropylsulfonyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one is CC(C)CS(=O)(=O)c1cc(C(F)(F)F)c2c(=O)cc(Nc3ccccc3)n(-c3ccccc3)c2n1.
What is the InChIKey of 2-anilino-7-(2-methylpropylsulfonyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
The InChIKey is NCQITCKLRRWDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O3S/c1-16(2)15-35(33,34)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-methylpropylsulfonyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
2-anilino-7-(2-methylpropylsulfonyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one has a molecular weight of 501.53 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-7-(2-methylpropylsulfonyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one is sourced from PubChem (CID 10141797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).