4-[(2,6-difluoro-4-methylphenyl)methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile

C25H22F2N4O — CID 167560608

IUPAC4-[(2,6-difluoro-4-methylphenyl)methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
SMILESCc1cc(F)c(CC2(C#N)CCN(C(=O)c3cccnc3-c3ccncc3)CC2)c(F)c1
InChIInChI=1S/C25H22F2N4O/c1-17-13-21(26)20(22(27)14-17)15-25(16-28)6-11-31(12-7-25)24(32)19-3-2-8-30-23(19)18-4-9-29-10-5-18/h2-5,8-10,13-14H,6-7,11-12,15H2,1H3
InChIKeyAQFIRFJBUIZSGF-UHFFFAOYSA-N
MW432.47 g/mol
LogP4.72
Rot. Bonds4

About 4-[(2,6-difluoro-4-methylphenyl)methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile

4-[(2,6-difluoro-4-methylphenyl)methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile (PubChem CID 167560608) has the molecular formula C25H22F2N4O and a molecular weight of 432.47 g/mol. Its IUPAC name is 4-[(2,6-difluoro-4-methylphenyl)methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[(2,6-difluoro-4-methylphenyl)methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
PubChem CID167560608
Molecular FormulaC25H22F2N4O
Molecular Weight432.47 g/mol
Exact Mass432.18
IUPAC Name4-[(2,6-difluoro-4-methylphenyl)methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
SMILESCc1cc(F)c(CC2(C#N)CCN(C(=O)c3cccnc3-c3ccncc3)CC2)c(F)c1
InChIInChI=1S/C25H22F2N4O/c1-17-13-21(26)20(22(27)14-17)15-25(16-28)6-11-31(12-7-25)24(32)19-3-2-8-30-23(19)18-4-9-29-10-5-18/h2-5,8-10,13-14H,6-7,11-12,15H2,1H3
InChIKeyAQFIRFJBUIZSGF-UHFFFAOYSA-N
XLogP4.72
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
CID 155343860
4-[(4-methylphenyl)methyl]-1-(2-pyridin-3-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
CID 167602066
4-[(1S)-1-(2,6-difluorophenyl)ethyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
CID 155343890
[4-amino-4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone
CID 123415741
[4-[(2,4-difluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone
CID 71547643
1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile
CID 155344042
4-(cyclopropylmethyl)-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
CID 155344075
[4-[(3-chloropyrazin-2-yl)methyl]-4-fluoropiperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone
CID 163385786
(3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)pyrrolidine-3-carbonitrile
CID 155344140
[4-hydroxy-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 90074999
1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile
CID 155343852
1-(bromomethyl)-4-(trifluoromethoxy)benzene;methane;piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;1-(2-pyridin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile;2-pyridin-4-ylpyridine-3-carboxylic acid
CID 167704696

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluoro-4-methylphenyl)methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile?
The IUPAC name of 4-[(2,6-difluoro-4-methylphenyl)methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile (CID 167560608) is 4-[(2,6-difluoro-4-methylphenyl)methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile.
What is the SMILES notation for 4-[(2,6-difluoro-4-methylphenyl)methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile?
The canonical SMILES for 4-[(2,6-difluoro-4-methylphenyl)methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile is Cc1cc(F)c(CC2(C#N)CCN(C(=O)c3cccnc3-c3ccncc3)CC2)c(F)c1.
What is the InChIKey of 4-[(2,6-difluoro-4-methylphenyl)methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile?
The InChIKey is AQFIRFJBUIZSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O/c1-17-13-21(26)20(22(27)14-17)15-25(16-28)6-11-31(12-7-25)24(32)19-3-2-8-30-23(19)18-4-9-29-10-5-18/h2-5,8-10,13-14H,6-7,11-12,15H2,1H3.
What are the key properties of 4-[(2,6-difluoro-4-methylphenyl)methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile?
4-[(2,6-difluoro-4-methylphenyl)methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile has a molecular weight of 432.47 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluoro-4-methylphenyl)methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile is sourced from PubChem (CID 167560608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).