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

C29H28FN5O — CID 163196445

IUPAC3-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]benzonitrile
SMILESCN1CCC([C@@](C)(O)c2ccc3cnc(Nc4ccc(-c5cccc(C#N)c5)cc4F)cc3n2)CC1
InChIInChI=1S/C29H28FN5O/c1-29(36,23-10-12-35(2)13-11-23)27-9-7-22-18-32-28(16-26(22)33-27)34-25-8-6-21(15-24(25)30)20-5-3-4-19(14-20)17-31/h3-9,14-16,18,23,36H,10-13H2,1-2H3,(H,32,34)/t29-/m1/s1
InChIKeyKKNXJZMTIWJEEF-GDLZYMKVSA-N
MW481.58 g/mol
LogP5.60
Rot. Bonds5

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

3-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]benzonitrile (PubChem CID 163196445) has the molecular formula C29H28FN5O and a molecular weight of 481.58 g/mol. Its IUPAC name is 3-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]benzonitrile
PubChem CID163196445
Molecular FormulaC29H28FN5O
Molecular Weight481.58 g/mol
Exact Mass481.23
IUPAC Name3-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]benzonitrile
SMILESCN1CCC([C@@](C)(O)c2ccc3cnc(Nc4ccc(-c5cccc(C#N)c5)cc4F)cc3n2)CC1
InChIInChI=1S/C29H28FN5O/c1-29(36,23-10-12-35(2)13-11-23)27-9-7-22-18-32-28(16-26(22)33-27)34-25-8-6-21(15-24(25)30)20-5-3-4-19(14-20)17-31/h3-9,14-16,18,23,36H,10-13H2,1-2H3,(H,32,34)/t29-/m1/s1
InChIKeyKKNXJZMTIWJEEF-GDLZYMKVSA-N
XLogP5.60
TPSA85.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]benzonitrile?
The IUPAC name of 3-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]benzonitrile (CID 163196445) is 3-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]benzonitrile.
What is the SMILES notation for 3-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]benzonitrile?
The canonical SMILES for 3-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]benzonitrile is CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4ccc(-c5cccc(C#N)c5)cc4F)cc3n2)CC1.
What is the InChIKey of 3-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]benzonitrile?
The InChIKey is KKNXJZMTIWJEEF-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H28FN5O/c1-29(36,23-10-12-35(2)13-11-23)27-9-7-22-18-32-28(16-26(22)33-27)34-25-8-6-21(15-24(25)30)20-5-3-4-19(14-20)17-31/h3-9,14-16,18,23,36H,10-13H2,1-2H3,(H,32,34)/t29-/m1/s1.
What are the key properties of 3-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]benzonitrile?
3-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]benzonitrile has a molecular weight of 481.58 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]benzonitrile is sourced from PubChem (CID 163196445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).