4-[(1S)-1-(2,6-difluorophenyl)ethyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile

C25H22F2N4O — CID 155343890

IUPAC4-[(1S)-1-(2,6-difluorophenyl)ethyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
SMILESC[C@H](c1c(F)cccc1F)C1(C#N)CCN(C(=O)c2cccnc2-c2ccncc2)CC1
InChIInChI=1S/C25H22F2N4O/c1-17(22-20(26)5-2-6-21(22)27)25(16-28)9-14-31(15-10-25)24(32)19-4-3-11-30-23(19)18-7-12-29-13-8-18/h2-8,11-13,17H,9-10,14-15H2,1H3/t17-/m1/s1
InChIKeyPLXUTQPVYHHPTM-QGZVFWFLSA-N
MW432.47 g/mol
LogP4.97
Rot. Bonds4

About 4-[(1S)-1-(2,6-difluorophenyl)ethyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile

4-[(1S)-1-(2,6-difluorophenyl)ethyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile (PubChem CID 155343890) has the molecular formula C25H22F2N4O and a molecular weight of 432.47 g/mol. Its IUPAC name is 4-[(1S)-1-(2,6-difluorophenyl)ethyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[(1S)-1-(2,6-difluorophenyl)ethyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
PubChem CID155343890
Molecular FormulaC25H22F2N4O
Molecular Weight432.47 g/mol
Exact Mass432.18
IUPAC Name4-[(1S)-1-(2,6-difluorophenyl)ethyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
SMILESC[C@H](c1c(F)cccc1F)C1(C#N)CCN(C(=O)c2cccnc2-c2ccncc2)CC1
InChIInChI=1S/C25H22F2N4O/c1-17(22-20(26)5-2-6-21(22)27)25(16-28)9-14-31(15-10-25)24(32)19-4-3-11-30-23(19)18-7-12-29-13-8-18/h2-8,11-13,17H,9-10,14-15H2,1H3/t17-/m1/s1
InChIKeyPLXUTQPVYHHPTM-QGZVFWFLSA-N
XLogP4.97
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 ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[1-(2,4,6-trifluorophenyl)ethyl]piperidine-4-carbonitrile
CID 155343895
4-[(2,6-difluoro-4-methylphenyl)methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
CID 167560608
4-[1-(3,5-difluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
CID 155343826
4-[(1S)-1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(1R)-1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;methyl thiohypofluorite
CID 167691876
4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
CID 155343860
[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
[4-hydroxy-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 90074999
[4-[(3-chloropyrazin-2-yl)methyl]-4-fluoropiperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone
CID 163385786
4-[(4-methylphenyl)methyl]-1-(2-pyridin-3-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
CID 167602066
(3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)pyrrolidine-3-carbonitrile
CID 155344140
1-(2-pyridin-4-yl-3-pyridinyl)ethanone
CID 155731304

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-(2,6-difluorophenyl)ethyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile?
The IUPAC name of 4-[(1S)-1-(2,6-difluorophenyl)ethyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile (CID 155343890) is 4-[(1S)-1-(2,6-difluorophenyl)ethyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile.
What is the SMILES notation for 4-[(1S)-1-(2,6-difluorophenyl)ethyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile?
The canonical SMILES for 4-[(1S)-1-(2,6-difluorophenyl)ethyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile is C[C@H](c1c(F)cccc1F)C1(C#N)CCN(C(=O)c2cccnc2-c2ccncc2)CC1.
What is the InChIKey of 4-[(1S)-1-(2,6-difluorophenyl)ethyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile?
The InChIKey is PLXUTQPVYHHPTM-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H22F2N4O/c1-17(22-20(26)5-2-6-21(22)27)25(16-28)9-14-31(15-10-25)24(32)19-4-3-11-30-23(19)18-7-12-29-13-8-18/h2-8,11-13,17H,9-10,14-15H2,1H3/t17-/m1/s1.
What are the key properties of 4-[(1S)-1-(2,6-difluorophenyl)ethyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile?
4-[(1S)-1-(2,6-difluorophenyl)ethyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile has a molecular weight of 432.47 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-(2,6-difluorophenyl)ethyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile is sourced from PubChem (CID 155343890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).