3-(2,6-difluorophenyl)-1-ethyl-7-[(5-fluoro-2-pyridinyl)amino]-1,6-naphthyridin-2-one

C21H15F3N4O — CID 118400003

IUPAC3-(2,6-difluorophenyl)-1-ethyl-7-[(5-fluoro-2-pyridinyl)amino]-1,6-naphthyridin-2-one
SMILESCCn1c(=O)c(-c2c(F)cccc2F)cc2cnc(Nc3ccc(F)cn3)cc21
InChIInChI=1S/C21H15F3N4O/c1-2-28-17-9-19(27-18-7-6-13(22)11-26-18)25-10-12(17)8-14(21(28)29)20-15(23)4-3-5-16(20)24/h3-11H,2H2,1H3,(H,25,26,27)
InChIKeyKHZRSRXBKDNVBS-UHFFFAOYSA-N
MW396.37 g/mol
LogP4.64
Rot. Bonds4

About 3-(2,6-difluorophenyl)-1-ethyl-7-[(5-fluoro-2-pyridinyl)amino]-1,6-naphthyridin-2-one

3-(2,6-difluorophenyl)-1-ethyl-7-[(5-fluoro-2-pyridinyl)amino]-1,6-naphthyridin-2-one (PubChem CID 118400003) has the molecular formula C21H15F3N4O and a molecular weight of 396.37 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)-1-ethyl-7-[(5-fluoro-2-pyridinyl)amino]-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name3-(2,6-difluorophenyl)-1-ethyl-7-[(5-fluoro-2-pyridinyl)amino]-1,6-naphthyridin-2-one
PubChem CID118400003
Molecular FormulaC21H15F3N4O
Molecular Weight396.37 g/mol
Exact Mass396.12
IUPAC Name3-(2,6-difluorophenyl)-1-ethyl-7-[(5-fluoro-2-pyridinyl)amino]-1,6-naphthyridin-2-one
SMILESCCn1c(=O)c(-c2c(F)cccc2F)cc2cnc(Nc3ccc(F)cn3)cc21
InChIInChI=1S/C21H15F3N4O/c1-2-28-17-9-19(27-18-7-6-13(22)11-26-18)25-10-12(17)8-14(21(28)29)20-15(23)4-3-5-16(20)24/h3-11H,2H2,1H3,(H,25,26,27)
InChIKeyKHZRSRXBKDNVBS-UHFFFAOYSA-N
XLogP4.64
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluorophenyl)-1-ethyl-7-[(5-fluoro-2-pyridinyl)amino]-1,6-naphthyridin-2-one?
The IUPAC name of 3-(2,6-difluorophenyl)-1-ethyl-7-[(5-fluoro-2-pyridinyl)amino]-1,6-naphthyridin-2-one (CID 118400003) is 3-(2,6-difluorophenyl)-1-ethyl-7-[(5-fluoro-2-pyridinyl)amino]-1,6-naphthyridin-2-one.
What is the SMILES notation for 3-(2,6-difluorophenyl)-1-ethyl-7-[(5-fluoro-2-pyridinyl)amino]-1,6-naphthyridin-2-one?
The canonical SMILES for 3-(2,6-difluorophenyl)-1-ethyl-7-[(5-fluoro-2-pyridinyl)amino]-1,6-naphthyridin-2-one is CCn1c(=O)c(-c2c(F)cccc2F)cc2cnc(Nc3ccc(F)cn3)cc21.
What is the InChIKey of 3-(2,6-difluorophenyl)-1-ethyl-7-[(5-fluoro-2-pyridinyl)amino]-1,6-naphthyridin-2-one?
The InChIKey is KHZRSRXBKDNVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O/c1-2-28-17-9-19(27-18-7-6-13(22)11-26-18)25-10-12(17)8-14(21(28)29)20-15(23)4-3-5-16(20)24/h3-11H,2H2,1H3,(H,25,26,27).
What are the key properties of 3-(2,6-difluorophenyl)-1-ethyl-7-[(5-fluoro-2-pyridinyl)amino]-1,6-naphthyridin-2-one?
3-(2,6-difluorophenyl)-1-ethyl-7-[(5-fluoro-2-pyridinyl)amino]-1,6-naphthyridin-2-one has a molecular weight of 396.37 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluorophenyl)-1-ethyl-7-[(5-fluoro-2-pyridinyl)amino]-1,6-naphthyridin-2-one is sourced from PubChem (CID 118400003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).