3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]benzonitrile

C23H24FN5O — CID 166635285

IUPAC3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]benzonitrile
SMILESCN1CCC([C@@](C)(O)c2ccc3cnc(Nc4ccc(C#N)cc4F)cc3n2)CC1
InChIInChI=1S/C23H24FN5O/c1-23(30,17-7-9-29(2)10-8-17)21-6-4-16-14-26-22(12-20(16)27-21)28-19-5-3-15(13-25)11-18(19)24/h3-6,11-12,14,17,30H,7-10H2,1-2H3,(H,26,28)/t23-/m1/s1
InChIKeyXMDLNBHGNQECLZ-HSZRJFAPSA-N
MW405.48 g/mol
LogP3.93
Rot. Bonds4

About 3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]benzonitrile

3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]benzonitrile (PubChem CID 166635285) has the molecular formula C23H24FN5O and a molecular weight of 405.48 g/mol. Its IUPAC name is 3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]benzonitrile
PubChem CID166635285
Molecular FormulaC23H24FN5O
Molecular Weight405.48 g/mol
Exact Mass405.20
IUPAC Name3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]benzonitrile
SMILESCN1CCC([C@@](C)(O)c2ccc3cnc(Nc4ccc(C#N)cc4F)cc3n2)CC1
InChIInChI=1S/C23H24FN5O/c1-23(30,17-7-9-29(2)10-8-17)21-6-4-16-14-26-22(12-20(16)27-21)28-19-5-3-15(13-25)11-18(19)24/h3-6,11-12,14,17,30H,7-10H2,1-2H3,(H,26,28)/t23-/m1/s1
InChIKeyXMDLNBHGNQECLZ-HSZRJFAPSA-N
XLogP3.93
TPSA85.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]benzonitrile?
The IUPAC name of 3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]benzonitrile (CID 166635285) is 3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]benzonitrile is CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4ccc(C#N)cc4F)cc3n2)CC1.
What is the InChIKey of 3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]benzonitrile?
The InChIKey is XMDLNBHGNQECLZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H24FN5O/c1-23(30,17-7-9-29(2)10-8-17)21-6-4-16-14-26-22(12-20(16)27-21)28-19-5-3-15(13-25)11-18(19)24/h3-6,11-12,14,17,30H,7-10H2,1-2H3,(H,26,28)/t23-/m1/s1.
What are the key properties of 3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]benzonitrile?
3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]benzonitrile has a molecular weight of 405.48 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]benzonitrile is sourced from PubChem (CID 166635285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).