6-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-methylphenyl]-3-fluoropyridine-2-carbonitrile

C20H20FN3O2S — CID 134367146

IUPAC6-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-methylphenyl]-3-fluoropyridine-2-carbonitrile
SMILESCc1cc(S(=O)(=O)N2CC3CCCC3C2)ccc1-c1ccc(F)c(C#N)n1
InChIInChI=1S/C20H20FN3O2S/c1-13-9-16(27(25,26)24-11-14-3-2-4-15(14)12-24)5-6-17(13)19-8-7-18(21)20(10-22)23-19/h5-9,14-15H,2-4,11-12H2,1H3
InChIKeyPLZCINDIGHOGTA-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.49
Rot. Bonds3

About 6-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-methylphenyl]-3-fluoropyridine-2-carbonitrile

6-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-methylphenyl]-3-fluoropyridine-2-carbonitrile (PubChem CID 134367146) has the molecular formula C20H20FN3O2S and a molecular weight of 385.46 g/mol. Its IUPAC name is 6-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-methylphenyl]-3-fluoropyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-methylphenyl]-3-fluoropyridine-2-carbonitrile
PubChem CID134367146
Molecular FormulaC20H20FN3O2S
Molecular Weight385.46 g/mol
Exact Mass385.13
IUPAC Name6-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-methylphenyl]-3-fluoropyridine-2-carbonitrile
SMILESCc1cc(S(=O)(=O)N2CC3CCCC3C2)ccc1-c1ccc(F)c(C#N)n1
InChIInChI=1S/C20H20FN3O2S/c1-13-9-16(27(25,26)24-11-14-3-2-4-15(14)12-24)5-6-17(13)19-8-7-18(21)20(10-22)23-19/h5-9,14-15H,2-4,11-12H2,1H3
InChIKeyPLZCINDIGHOGTA-UHFFFAOYSA-N
XLogP3.49
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-methylphenyl]-3-fluoropyridine-2-carbonitrile with MolForge

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Related Compounds

(3aS,6aR)-2-(3,4-difluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 173069403
4-(6-cyano-5-fluoro-2-pyridinyl)-N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-3-methylbenzenesulfonamide
CID 134367363
5-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]-2-fluorobenzonitrile
CID 120583854
2-(3-chloro-4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867913
6-[2-chloro-4-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-fluoropyridine-2-carbonitrile
CID 134367355
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-fluorobenzonitrile
CID 63239382
3-chloro-N-[3-chloro-4-(6-cyano-5-fluoro-2-pyridinyl)phenyl]-4-fluorobenzenesulfonamide
CID 134367138
3-chloro-4-(6-cyano-5-fluoro-2-pyridinyl)-N-(3,3-difluorocyclobutyl)benzenesulfonamide
CID 134367250
1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-3-ol
CID 155823226
5-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile
CID 129369876
4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]-2-chlorobenzonitrile
CID 120584093
1-(4-fluoro-3-methylphenyl)sulfonyl-3-(4-methoxyphenyl)sulfonylazetidine
CID 90593624

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-methylphenyl]-3-fluoropyridine-2-carbonitrile?
The IUPAC name of 6-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-methylphenyl]-3-fluoropyridine-2-carbonitrile (CID 134367146) is 6-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-methylphenyl]-3-fluoropyridine-2-carbonitrile.
What is the SMILES notation for 6-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-methylphenyl]-3-fluoropyridine-2-carbonitrile?
The canonical SMILES for 6-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-methylphenyl]-3-fluoropyridine-2-carbonitrile is Cc1cc(S(=O)(=O)N2CC3CCCC3C2)ccc1-c1ccc(F)c(C#N)n1.
What is the InChIKey of 6-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-methylphenyl]-3-fluoropyridine-2-carbonitrile?
The InChIKey is PLZCINDIGHOGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S/c1-13-9-16(27(25,26)24-11-14-3-2-4-15(14)12-24)5-6-17(13)19-8-7-18(21)20(10-22)23-19/h5-9,14-15H,2-4,11-12H2,1H3.
What are the key properties of 6-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-methylphenyl]-3-fluoropyridine-2-carbonitrile?
6-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-methylphenyl]-3-fluoropyridine-2-carbonitrile has a molecular weight of 385.46 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-methylphenyl]-3-fluoropyridine-2-carbonitrile is sourced from PubChem (CID 134367146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).