6-[[4-fluoro-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidin-4-yl]methyl]pyridine-3-carbonitrile

C22H19FN6O — CID 163385889

IUPAC6-[[4-fluoro-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidin-4-yl]methyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(CC2(F)CCN(C(=O)c3cccnc3-c3ccncn3)CC2)nc1
InChIInChI=1S/C22H19FN6O/c23-22(12-17-4-3-16(13-24)14-27-17)6-10-29(11-7-22)21(30)18-2-1-8-26-20(18)19-5-9-25-15-28-19/h1-5,8-9,14-15H,6-7,10-12H2
InChIKeyIAUXKQMHTKOELS-UHFFFAOYSA-N
MW402.43 g/mol
LogP2.99
Rot. Bonds4

About 6-[[4-fluoro-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidin-4-yl]methyl]pyridine-3-carbonitrile

6-[[4-fluoro-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidin-4-yl]methyl]pyridine-3-carbonitrile (PubChem CID 163385889) has the molecular formula C22H19FN6O and a molecular weight of 402.43 g/mol. Its IUPAC name is 6-[[4-fluoro-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidin-4-yl]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[4-fluoro-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidin-4-yl]methyl]pyridine-3-carbonitrile
PubChem CID163385889
Molecular FormulaC22H19FN6O
Molecular Weight402.43 g/mol
Exact Mass402.16
IUPAC Name6-[[4-fluoro-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidin-4-yl]methyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(CC2(F)CCN(C(=O)c3cccnc3-c3ccncn3)CC2)nc1
InChIInChI=1S/C22H19FN6O/c23-22(12-17-4-3-16(13-24)14-27-17)6-10-29(11-7-22)21(30)18-2-1-8-26-20(18)19-5-9-25-15-28-19/h1-5,8-9,14-15H,6-7,10-12H2
InChIKeyIAUXKQMHTKOELS-UHFFFAOYSA-N
XLogP2.99
TPSA95.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-fluoro-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidin-4-yl]methyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[[4-fluoro-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidin-4-yl]methyl]pyridine-3-carbonitrile (CID 163385889) is 6-[[4-fluoro-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidin-4-yl]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[4-fluoro-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidin-4-yl]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[4-fluoro-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidin-4-yl]methyl]pyridine-3-carbonitrile is N#Cc1ccc(CC2(F)CCN(C(=O)c3cccnc3-c3ccncn3)CC2)nc1.
What is the InChIKey of 6-[[4-fluoro-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidin-4-yl]methyl]pyridine-3-carbonitrile?
The InChIKey is IAUXKQMHTKOELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O/c23-22(12-17-4-3-16(13-24)14-27-17)6-10-29(11-7-22)21(30)18-2-1-8-26-20(18)19-5-9-25-15-28-19/h1-5,8-9,14-15H,6-7,10-12H2.
What are the key properties of 6-[[4-fluoro-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidin-4-yl]methyl]pyridine-3-carbonitrile?
6-[[4-fluoro-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidin-4-yl]methyl]pyridine-3-carbonitrile has a molecular weight of 402.43 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-fluoro-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidin-4-yl]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 163385889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).