2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-5-(2H-tetrazol-5-yl)-1H-1,6-naphthyridin-4-one

C23H12F6N6O3 — CID 169249078

IUPAC2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-5-(2H-tetrazol-5-yl)-1H-1,6-naphthyridin-4-one
SMILESCOc1c(Oc2cc(C(F)(F)F)c(F)cc2-c2cc(=O)c3c(-c4nn[nH]n4)nccc3[nH]2)ccc(F)c1F
InChIInChI=1S/C23H12F6N6O3/c1-37-21-16(3-2-11(24)19(21)26)38-17-7-10(23(27,28)29)12(25)6-9(17)14-8-15(36)18-13(31-14)4-5-30-20(18)22-32-34-35-33-22/h2-8H,1H3,(H,31,36)(H,32,33,34,35)
InChIKeyWRIQWHNNCZNAAR-UHFFFAOYSA-N
MW534.38 g/mol
LogP5.01
Rot. Bonds5

About 2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-5-(2H-tetrazol-5-yl)-1H-1,6-naphthyridin-4-one

2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-5-(2H-tetrazol-5-yl)-1H-1,6-naphthyridin-4-one (PubChem CID 169249078) has the molecular formula C23H12F6N6O3 and a molecular weight of 534.38 g/mol. Its IUPAC name is 2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-5-(2H-tetrazol-5-yl)-1H-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-5-(2H-tetrazol-5-yl)-1H-1,6-naphthyridin-4-one
PubChem CID169249078
Molecular FormulaC23H12F6N6O3
Molecular Weight534.38 g/mol
Exact Mass534.09
IUPAC Name2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-5-(2H-tetrazol-5-yl)-1H-1,6-naphthyridin-4-one
SMILESCOc1c(Oc2cc(C(F)(F)F)c(F)cc2-c2cc(=O)c3c(-c4nn[nH]n4)nccc3[nH]2)ccc(F)c1F
InChIInChI=1S/C23H12F6N6O3/c1-37-21-16(3-2-11(24)19(21)26)38-17-7-10(23(27,28)29)12(25)6-9(17)14-8-15(36)18-13(31-14)4-5-30-20(18)22-32-34-35-33-22/h2-8H,1H3,(H,31,36)(H,32,33,34,35)
InChIKeyWRIQWHNNCZNAAR-UHFFFAOYSA-N
XLogP5.01
TPSA118.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.38
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-5-(2H-tetrazol-5-yl)-1H-1,6-naphthyridin-4-one?
The IUPAC name of 2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-5-(2H-tetrazol-5-yl)-1H-1,6-naphthyridin-4-one (CID 169249078) is 2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-5-(2H-tetrazol-5-yl)-1H-1,6-naphthyridin-4-one.
What is the SMILES notation for 2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-5-(2H-tetrazol-5-yl)-1H-1,6-naphthyridin-4-one?
The canonical SMILES for 2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-5-(2H-tetrazol-5-yl)-1H-1,6-naphthyridin-4-one is COc1c(Oc2cc(C(F)(F)F)c(F)cc2-c2cc(=O)c3c(-c4nn[nH]n4)nccc3[nH]2)ccc(F)c1F.
What is the InChIKey of 2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-5-(2H-tetrazol-5-yl)-1H-1,6-naphthyridin-4-one?
The InChIKey is WRIQWHNNCZNAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12F6N6O3/c1-37-21-16(3-2-11(24)19(21)26)38-17-7-10(23(27,28)29)12(25)6-9(17)14-8-15(36)18-13(31-14)4-5-30-20(18)22-32-34-35-33-22/h2-8H,1H3,(H,31,36)(H,32,33,34,35).
What are the key properties of 2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-5-(2H-tetrazol-5-yl)-1H-1,6-naphthyridin-4-one?
2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-5-(2H-tetrazol-5-yl)-1H-1,6-naphthyridin-4-one has a molecular weight of 534.38 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-5-(2H-tetrazol-5-yl)-1H-1,6-naphthyridin-4-one is sourced from PubChem (CID 169249078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).