2-[2-(4,4-difluoroazepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-1H-1,6-naphthyridin-4-one

C20H17F5N4O — CID 169249533

IUPAC2-[2-(4,4-difluoroazepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-1H-1,6-naphthyridin-4-one
SMILESO=c1cc(-c2ccc(C(F)(F)F)nc2N2CCCC(F)(F)CC2)[nH]c2ccncc12
InChIInChI=1S/C20H17F5N4O/c21-19(22)5-1-8-29(9-6-19)18-12(2-3-17(28-18)20(23,24)25)15-10-16(30)13-11-26-7-4-14(13)27-15/h2-4,7,10-11H,1,5-6,8-9H2,(H,27,30)
InChIKeyLOMYMGLWPFSNIV-UHFFFAOYSA-N
MW424.37 g/mol
LogP4.63
Rot. Bonds2

About 2-[2-(4,4-difluoroazepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-1H-1,6-naphthyridin-4-one

2-[2-(4,4-difluoroazepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-1H-1,6-naphthyridin-4-one (PubChem CID 169249533) has the molecular formula C20H17F5N4O and a molecular weight of 424.37 g/mol. Its IUPAC name is 2-[2-(4,4-difluoroazepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-1H-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name2-[2-(4,4-difluoroazepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-1H-1,6-naphthyridin-4-one
PubChem CID169249533
Molecular FormulaC20H17F5N4O
Molecular Weight424.37 g/mol
Exact Mass424.13
IUPAC Name2-[2-(4,4-difluoroazepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-1H-1,6-naphthyridin-4-one
SMILESO=c1cc(-c2ccc(C(F)(F)F)nc2N2CCCC(F)(F)CC2)[nH]c2ccncc12
InChIInChI=1S/C20H17F5N4O/c21-19(22)5-1-8-29(9-6-19)18-12(2-3-17(28-18)20(23,24)25)15-10-16(30)13-11-26-7-4-14(13)27-15/h2-4,7,10-11H,1,5-6,8-9H2,(H,27,30)
InChIKeyLOMYMGLWPFSNIV-UHFFFAOYSA-N
XLogP4.63
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,4-difluoroazepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-1H-1,6-naphthyridin-4-one?
The IUPAC name of 2-[2-(4,4-difluoroazepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-1H-1,6-naphthyridin-4-one (CID 169249533) is 2-[2-(4,4-difluoroazepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-1H-1,6-naphthyridin-4-one.
What is the SMILES notation for 2-[2-(4,4-difluoroazepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-1H-1,6-naphthyridin-4-one?
The canonical SMILES for 2-[2-(4,4-difluoroazepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-1H-1,6-naphthyridin-4-one is O=c1cc(-c2ccc(C(F)(F)F)nc2N2CCCC(F)(F)CC2)[nH]c2ccncc12.
What is the InChIKey of 2-[2-(4,4-difluoroazepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-1H-1,6-naphthyridin-4-one?
The InChIKey is LOMYMGLWPFSNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F5N4O/c21-19(22)5-1-8-29(9-6-19)18-12(2-3-17(28-18)20(23,24)25)15-10-16(30)13-11-26-7-4-14(13)27-15/h2-4,7,10-11H,1,5-6,8-9H2,(H,27,30).
What are the key properties of 2-[2-(4,4-difluoroazepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-1H-1,6-naphthyridin-4-one?
2-[2-(4,4-difluoroazepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-1H-1,6-naphthyridin-4-one has a molecular weight of 424.37 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,4-difluoroazepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-1H-1,6-naphthyridin-4-one is sourced from PubChem (CID 169249533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).