5-fluoro-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzonitrile

C15H14FN3O2 — CID 116686480

IUPAC5-fluoro-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzonitrile
SMILESCc1ncc(CO)c(CNc2ccc(F)cc2C#N)c1O
InChIInChI=1S/C15H14FN3O2/c1-9-15(21)13(11(8-20)6-18-9)7-19-14-3-2-12(16)4-10(14)5-17/h2-4,6,19-21H,7-8H2,1H3
InChIKeyLWJXJAGOVLJVRL-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.21
Rot. Bonds4

About 5-fluoro-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzonitrile

5-fluoro-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzonitrile (PubChem CID 116686480) has the molecular formula C15H14FN3O2 and a molecular weight of 287.29 g/mol. Its IUPAC name is 5-fluoro-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzonitrile
PubChem CID116686480
Molecular FormulaC15H14FN3O2
Molecular Weight287.29 g/mol
Exact Mass287.11
IUPAC Name5-fluoro-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzonitrile
SMILESCc1ncc(CO)c(CNc2ccc(F)cc2C#N)c1O
InChIInChI=1S/C15H14FN3O2/c1-9-15(21)13(11(8-20)6-18-9)7-19-14-3-2-12(16)4-10(14)5-17/h2-4,6,19-21H,7-8H2,1H3
InChIKeyLWJXJAGOVLJVRL-UHFFFAOYSA-N
XLogP2.21
TPSA89.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzonitrile
CID 116686282
4-[(5-bromo-4-fluoro-2-methylanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 103275885
4-[(2-chloro-4-iodoanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 116686313
4-[(2,5-dichloroanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 116686208
5-fluoro-2-[(5-methylpyrazin-2-yl)methylamino]benzonitrile
CID 63673297
5-fluoro-2-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 82015763
4-[(3,5-dichloro-4-fluoroanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 107572749
4-[(3-chloro-4-fluoroanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 20914661
4-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 104956480
4-[[(6-fluoro-2-pyridinyl)amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 116812929
5-(hydroxymethyl)-2-methyl-4-[(3-methylanilino)methyl]pyridin-3-ol
CID 20914681
5-fluoro-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
CID 82015186

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzonitrile?
The IUPAC name of 5-fluoro-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzonitrile (CID 116686480) is 5-fluoro-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzonitrile?
The canonical SMILES for 5-fluoro-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzonitrile is Cc1ncc(CO)c(CNc2ccc(F)cc2C#N)c1O.
What is the InChIKey of 5-fluoro-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzonitrile?
The InChIKey is LWJXJAGOVLJVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O2/c1-9-15(21)13(11(8-20)6-18-9)7-19-14-3-2-12(16)4-10(14)5-17/h2-4,6,19-21H,7-8H2,1H3.
What are the key properties of 5-fluoro-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzonitrile?
5-fluoro-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzonitrile has a molecular weight of 287.29 g/mol, XLogP of 2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]benzonitrile is sourced from PubChem (CID 116686480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).