4-[[4-fluoro-1-[hydroxy-(2-pyrimidin-4-yl-3-pyridinyl)methyl]piperidin-4-yl]methyl]benzonitrile

C23H22FN5O — CID 166170880

IUPAC4-[[4-fluoro-1-[hydroxy-(2-pyrimidin-4-yl-3-pyridinyl)methyl]piperidin-4-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CC2(F)CCN(C(O)c3cccnc3-c3ccncn3)CC2)cc1
InChIInChI=1S/C23H22FN5O/c24-23(14-17-3-5-18(15-25)6-4-17)8-12-29(13-9-23)22(30)19-2-1-10-27-21(19)20-7-11-26-16-28-20/h1-7,10-11,16,22,30H,8-9,12-14H2
InChIKeyCNPIUMNEVWMILH-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.45
Rot. Bonds5

About 4-[[4-fluoro-1-[hydroxy-(2-pyrimidin-4-yl-3-pyridinyl)methyl]piperidin-4-yl]methyl]benzonitrile

4-[[4-fluoro-1-[hydroxy-(2-pyrimidin-4-yl-3-pyridinyl)methyl]piperidin-4-yl]methyl]benzonitrile (PubChem CID 166170880) has the molecular formula C23H22FN5O and a molecular weight of 403.46 g/mol. Its IUPAC name is 4-[[4-fluoro-1-[hydroxy-(2-pyrimidin-4-yl-3-pyridinyl)methyl]piperidin-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-fluoro-1-[hydroxy-(2-pyrimidin-4-yl-3-pyridinyl)methyl]piperidin-4-yl]methyl]benzonitrile
PubChem CID166170880
Molecular FormulaC23H22FN5O
Molecular Weight403.46 g/mol
Exact Mass403.18
IUPAC Name4-[[4-fluoro-1-[hydroxy-(2-pyrimidin-4-yl-3-pyridinyl)methyl]piperidin-4-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CC2(F)CCN(C(O)c3cccnc3-c3ccncn3)CC2)cc1
InChIInChI=1S/C23H22FN5O/c24-23(14-17-3-5-18(15-25)6-4-17)8-12-29(13-9-23)22(30)19-2-1-10-27-21(19)20-7-11-26-16-28-20/h1-7,10-11,16,22,30H,8-9,12-14H2
InChIKeyCNPIUMNEVWMILH-UHFFFAOYSA-N
XLogP3.45
TPSA85.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-1-[hydroxy-(2-pyrimidin-4-yl-3-pyridinyl)methyl]piperidin-4-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-fluoro-1-[hydroxy-(2-pyrimidin-4-yl-3-pyridinyl)methyl]piperidin-4-yl]methyl]benzonitrile (CID 166170880) is 4-[[4-fluoro-1-[hydroxy-(2-pyrimidin-4-yl-3-pyridinyl)methyl]piperidin-4-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-fluoro-1-[hydroxy-(2-pyrimidin-4-yl-3-pyridinyl)methyl]piperidin-4-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-fluoro-1-[hydroxy-(2-pyrimidin-4-yl-3-pyridinyl)methyl]piperidin-4-yl]methyl]benzonitrile is N#Cc1ccc(CC2(F)CCN(C(O)c3cccnc3-c3ccncn3)CC2)cc1.
What is the InChIKey of 4-[[4-fluoro-1-[hydroxy-(2-pyrimidin-4-yl-3-pyridinyl)methyl]piperidin-4-yl]methyl]benzonitrile?
The InChIKey is CNPIUMNEVWMILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O/c24-23(14-17-3-5-18(15-25)6-4-17)8-12-29(13-9-23)22(30)19-2-1-10-27-21(19)20-7-11-26-16-28-20/h1-7,10-11,16,22,30H,8-9,12-14H2.
What are the key properties of 4-[[4-fluoro-1-[hydroxy-(2-pyrimidin-4-yl-3-pyridinyl)methyl]piperidin-4-yl]methyl]benzonitrile?
4-[[4-fluoro-1-[hydroxy-(2-pyrimidin-4-yl-3-pyridinyl)methyl]piperidin-4-yl]methyl]benzonitrile has a molecular weight of 403.46 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-1-[hydroxy-(2-pyrimidin-4-yl-3-pyridinyl)methyl]piperidin-4-yl]methyl]benzonitrile is sourced from PubChem (CID 166170880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).