5-[4-(2,2-difluoro-3-methyl-3-sulfanylcyclopropyl)anilino]-4-ethyl-2-methylpyridine-3-carbonitrile

C19H19F2N3S — CID 178080190

IUPAC5-[4-(2,2-difluoro-3-methyl-3-sulfanylcyclopropyl)anilino]-4-ethyl-2-methylpyridine-3-carbonitrile
SMILESCCc1c(Nc2ccc(C3C(F)(F)C3(C)S)cc2)cnc(C)c1C#N
InChIInChI=1S/C19H19F2N3S/c1-4-14-15(9-22)11(2)23-10-16(14)24-13-7-5-12(6-8-13)17-18(3,25)19(17,20)21/h5-8,10,17,24-25H,4H2,1-3H3
InChIKeyCVYJOFJIUWDGKS-UHFFFAOYSA-N
MW359.45 g/mol
LogP4.99
Rot. Bonds4

About 5-[4-(2,2-difluoro-3-methyl-3-sulfanylcyclopropyl)anilino]-4-ethyl-2-methylpyridine-3-carbonitrile

5-[4-(2,2-difluoro-3-methyl-3-sulfanylcyclopropyl)anilino]-4-ethyl-2-methylpyridine-3-carbonitrile (PubChem CID 178080190) has the molecular formula C19H19F2N3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 5-[4-(2,2-difluoro-3-methyl-3-sulfanylcyclopropyl)anilino]-4-ethyl-2-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[4-(2,2-difluoro-3-methyl-3-sulfanylcyclopropyl)anilino]-4-ethyl-2-methylpyridine-3-carbonitrile
PubChem CID178080190
Molecular FormulaC19H19F2N3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name5-[4-(2,2-difluoro-3-methyl-3-sulfanylcyclopropyl)anilino]-4-ethyl-2-methylpyridine-3-carbonitrile
SMILESCCc1c(Nc2ccc(C3C(F)(F)C3(C)S)cc2)cnc(C)c1C#N
InChIInChI=1S/C19H19F2N3S/c1-4-14-15(9-22)11(2)23-10-16(14)24-13-7-5-12(6-8-13)17-18(3,25)19(17,20)21/h5-8,10,17,24-25H,4H2,1-3H3
InChIKeyCVYJOFJIUWDGKS-UHFFFAOYSA-N
XLogP4.99
TPSA48.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-5-[4-[2-(1-ethylidene-1,4-thiazinane-4-carbonyl)-3,3-difluoro-2-methylcyclopropyl]anilino]-2-methylpyridine-3-carbonitrile
CID 178080261
5-fluoro-4-(methoxymethyl)-2-methylpyridine-3-carbonitrile
CID 90328866
5-(4-ethoxyanilino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375285
2-(4-ethylanilino)-5-methylbenzonitrile
CID 114016768
2-fluoro-6-(4-propoxyanilino)benzonitrile
CID 79513492
5-amino-7-(4-ethoxyanilino)-6-ethylpyrazolo[1,5-a]pyridine-4-carbonitrile
CID 143308450
2-(4-fluoroanilino)-4-(methoxymethyl)-6-methyl-5-pyrrol-1-ylpyridine-3-carbonitrile
CID 16763271
5-ethyl-N-(4-ethylphenyl)-6-methylpyrimidin-4-amine
CID 13121249
1-[5-cyano-4-(cyclopropylmethyl)-6-methyl-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
CID 155708266
4-[[6-(dimethylamino)-3-pyridinyl]amino]-2,6-dimethylpyridine-3-carbonitrile
CID 133396607
4-amino-6-(4-cyclohexylanilino)-2-ethoxypyridine-3-carbonitrile
CID 70924718
4-(4-chloroanilino)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 12046768

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,2-difluoro-3-methyl-3-sulfanylcyclopropyl)anilino]-4-ethyl-2-methylpyridine-3-carbonitrile?
The IUPAC name of 5-[4-(2,2-difluoro-3-methyl-3-sulfanylcyclopropyl)anilino]-4-ethyl-2-methylpyridine-3-carbonitrile (CID 178080190) is 5-[4-(2,2-difluoro-3-methyl-3-sulfanylcyclopropyl)anilino]-4-ethyl-2-methylpyridine-3-carbonitrile.
What is the SMILES notation for 5-[4-(2,2-difluoro-3-methyl-3-sulfanylcyclopropyl)anilino]-4-ethyl-2-methylpyridine-3-carbonitrile?
The canonical SMILES for 5-[4-(2,2-difluoro-3-methyl-3-sulfanylcyclopropyl)anilino]-4-ethyl-2-methylpyridine-3-carbonitrile is CCc1c(Nc2ccc(C3C(F)(F)C3(C)S)cc2)cnc(C)c1C#N.
What is the InChIKey of 5-[4-(2,2-difluoro-3-methyl-3-sulfanylcyclopropyl)anilino]-4-ethyl-2-methylpyridine-3-carbonitrile?
The InChIKey is CVYJOFJIUWDGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3S/c1-4-14-15(9-22)11(2)23-10-16(14)24-13-7-5-12(6-8-13)17-18(3,25)19(17,20)21/h5-8,10,17,24-25H,4H2,1-3H3.
What are the key properties of 5-[4-(2,2-difluoro-3-methyl-3-sulfanylcyclopropyl)anilino]-4-ethyl-2-methylpyridine-3-carbonitrile?
5-[4-(2,2-difluoro-3-methyl-3-sulfanylcyclopropyl)anilino]-4-ethyl-2-methylpyridine-3-carbonitrile has a molecular weight of 359.45 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,2-difluoro-3-methyl-3-sulfanylcyclopropyl)anilino]-4-ethyl-2-methylpyridine-3-carbonitrile is sourced from PubChem (CID 178080190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).