3-fluoro-1-(3-methylbutyl)-7-(4-pyrazol-1-ylanilino)-1,6-naphthyridin-2-one

C22H22FN5O — CID 22124811

IUPAC3-fluoro-1-(3-methylbutyl)-7-(4-pyrazol-1-ylanilino)-1,6-naphthyridin-2-one
SMILESCC(C)CCn1c(=O)c(F)cc2cnc(Nc3ccc(-n4cccn4)cc3)cc21
InChIInChI=1S/C22H22FN5O/c1-15(2)8-11-27-20-13-21(24-14-16(20)12-19(23)22(27)29)26-17-4-6-18(7-5-17)28-10-3-9-25-28/h3-7,9-10,12-15H,8,11H2,1-2H3,(H,24,26)
InChIKeyHQQBYTLAFIFHOH-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.51
Rot. Bonds6

About 3-fluoro-1-(3-methylbutyl)-7-(4-pyrazol-1-ylanilino)-1,6-naphthyridin-2-one

3-fluoro-1-(3-methylbutyl)-7-(4-pyrazol-1-ylanilino)-1,6-naphthyridin-2-one (PubChem CID 22124811) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is 3-fluoro-1-(3-methylbutyl)-7-(4-pyrazol-1-ylanilino)-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name3-fluoro-1-(3-methylbutyl)-7-(4-pyrazol-1-ylanilino)-1,6-naphthyridin-2-one
PubChem CID22124811
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC Name3-fluoro-1-(3-methylbutyl)-7-(4-pyrazol-1-ylanilino)-1,6-naphthyridin-2-one
SMILESCC(C)CCn1c(=O)c(F)cc2cnc(Nc3ccc(-n4cccn4)cc3)cc21
InChIInChI=1S/C22H22FN5O/c1-15(2)8-11-27-20-13-21(24-14-16(20)12-19(23)22(27)29)26-17-4-6-18(7-5-17)28-10-3-9-25-28/h3-7,9-10,12-15H,8,11H2,1-2H3,(H,24,26)
InChIKeyHQQBYTLAFIFHOH-UHFFFAOYSA-N
XLogP4.51
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(3-methylbutyl)-7-(4-pyrazol-1-ylanilino)-1,6-naphthyridin-2-one?
The IUPAC name of 3-fluoro-1-(3-methylbutyl)-7-(4-pyrazol-1-ylanilino)-1,6-naphthyridin-2-one (CID 22124811) is 3-fluoro-1-(3-methylbutyl)-7-(4-pyrazol-1-ylanilino)-1,6-naphthyridin-2-one.
What is the SMILES notation for 3-fluoro-1-(3-methylbutyl)-7-(4-pyrazol-1-ylanilino)-1,6-naphthyridin-2-one?
The canonical SMILES for 3-fluoro-1-(3-methylbutyl)-7-(4-pyrazol-1-ylanilino)-1,6-naphthyridin-2-one is CC(C)CCn1c(=O)c(F)cc2cnc(Nc3ccc(-n4cccn4)cc3)cc21.
What is the InChIKey of 3-fluoro-1-(3-methylbutyl)-7-(4-pyrazol-1-ylanilino)-1,6-naphthyridin-2-one?
The InChIKey is HQQBYTLAFIFHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O/c1-15(2)8-11-27-20-13-21(24-14-16(20)12-19(23)22(27)29)26-17-4-6-18(7-5-17)28-10-3-9-25-28/h3-7,9-10,12-15H,8,11H2,1-2H3,(H,24,26).
What are the key properties of 3-fluoro-1-(3-methylbutyl)-7-(4-pyrazol-1-ylanilino)-1,6-naphthyridin-2-one?
3-fluoro-1-(3-methylbutyl)-7-(4-pyrazol-1-ylanilino)-1,6-naphthyridin-2-one has a molecular weight of 391.45 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(3-methylbutyl)-7-(4-pyrazol-1-ylanilino)-1,6-naphthyridin-2-one is sourced from PubChem (CID 22124811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).