2-(2,6-difluorophenyl)-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ylidene]acetonitrile

C19H20F2N4O2S — CID 86580545

IUPAC2-(2,6-difluorophenyl)-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ylidene]acetonitrile
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(=C(C#N)c2c(F)cccc2F)CC1
InChIInChI=1S/C19H20F2N4O2S/c1-12-19(13(2)24(3)23-12)28(26,27)25-9-7-14(8-10-25)15(11-22)18-16(20)5-4-6-17(18)21/h4-6H,7-10H2,1-3H3
InChIKeyVDVDABQETCMGBF-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.08
Rot. Bonds3

About 2-(2,6-difluorophenyl)-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ylidene]acetonitrile

2-(2,6-difluorophenyl)-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ylidene]acetonitrile (PubChem CID 86580545) has the molecular formula C19H20F2N4O2S and a molecular weight of 406.46 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ylidene]acetonitrile.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ylidene]acetonitrile
PubChem CID86580545
Molecular FormulaC19H20F2N4O2S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Name2-(2,6-difluorophenyl)-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ylidene]acetonitrile
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(=C(C#N)c2c(F)cccc2F)CC1
InChIInChI=1S/C19H20F2N4O2S/c1-12-19(13(2)24(3)23-12)28(26,27)25-9-7-14(8-10-25)15(11-22)18-16(20)5-4-6-17(18)21/h4-6H,7-10H2,1-3H3
InChIKeyVDVDABQETCMGBF-UHFFFAOYSA-N
XLogP3.08
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

US9156811, Ddd90023
CID 58561235
US9156811, Ddd88191
CID 58561258
4-fluoro-N-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 757080
4-cyano-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide
CID 17487265
US9156811, Ddd90143
CID 58561198
US9156811, Ddd90142
CID 58561233
4-(4-Chloro-3-fluorobenzyl)-1-((1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine
CID 72550886
4-(4-Chloro-2-fluorobenzyl)-4-fluoro-1-((1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine
CID 72551106
4-(4-Chloro-2-fluorobenzyl)-1-((1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine
CID 72551107
2-(4-Chlorophenyl)-2-(1-((1,5-dimethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl) sulfonyl)piperidin-4-ylidene)acetonitrile
CID 86580544
4-(4-Chloro-2-fluorobenzylidene)-1-((1,3,5-trimethyl-1H-pyrazol-4-yl) sulfonyl)piperidine
CID 86580704
2-(4-Chlorophenyl)-2-(1-((1,3,5-trimethyl-1H-pyrazol-4-yl) sulfonyl)piperidin-4-ylidene)acetonitrile
CID 86580707

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ylidene]acetonitrile?
The IUPAC name of 2-(2,6-difluorophenyl)-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ylidene]acetonitrile (CID 86580545) is 2-(2,6-difluorophenyl)-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ylidene]acetonitrile.
What is the SMILES notation for 2-(2,6-difluorophenyl)-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ylidene]acetonitrile?
The canonical SMILES for 2-(2,6-difluorophenyl)-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ylidene]acetonitrile is Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(=C(C#N)c2c(F)cccc2F)CC1.
What is the InChIKey of 2-(2,6-difluorophenyl)-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ylidene]acetonitrile?
The InChIKey is VDVDABQETCMGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O2S/c1-12-19(13(2)24(3)23-12)28(26,27)25-9-7-14(8-10-25)15(11-22)18-16(20)5-4-6-17(18)21/h4-6H,7-10H2,1-3H3.
What are the key properties of 2-(2,6-difluorophenyl)-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ylidene]acetonitrile?
2-(2,6-difluorophenyl)-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ylidene]acetonitrile has a molecular weight of 406.46 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-2-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ylidene]acetonitrile is sourced from PubChem (CID 86580545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).