4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2-carbonitrile

C19H17F3N4O2S — CID 57335915

IUPAC4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2-carbonitrile
SMILESN#Cc1nc2c(c(N3CC[C@H](S(=O)(=O)c4ccccc4C(F)(F)F)C3)n1)CCC2
InChIInChI=1S/C19H17F3N4O2S/c20-19(21,22)14-5-1-2-7-16(14)29(27,28)12-8-9-26(11-12)18-13-4-3-6-15(13)24-17(10-23)25-18/h1-2,5,7,12H,3-4,6,8-9,11H2/t12-/m0/s1
InChIKeyQUXQWEHLZLZJSF-LBPRGKRZSA-N
MW422.43 g/mol
LogP2.91
Rot. Bonds3

About 4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2-carbonitrile

4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2-carbonitrile (PubChem CID 57335915) has the molecular formula C19H17F3N4O2S and a molecular weight of 422.43 g/mol. Its IUPAC name is 4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2-carbonitrile
PubChem CID57335915
Molecular FormulaC19H17F3N4O2S
Molecular Weight422.43 g/mol
Exact Mass422.10
IUPAC Name4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2-carbonitrile
SMILESN#Cc1nc2c(c(N3CC[C@H](S(=O)(=O)c4ccccc4C(F)(F)F)C3)n1)CCC2
InChIInChI=1S/C19H17F3N4O2S/c20-19(21,22)14-5-1-2-7-16(14)29(27,28)12-8-9-26(11-12)18-13-4-3-6-15(13)24-17(10-23)25-18/h1-2,5,7,12H,3-4,6,8-9,11H2/t12-/m0/s1
InChIKeyQUXQWEHLZLZJSF-LBPRGKRZSA-N
XLogP2.91
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 57335345
2-cyano-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 76514442
1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 67510627
4-[(2S,4S)-2-(azetidine-1-carbonyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 57335638
4-[(3R)-3-(2-bromophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 57335494
4-[(3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile
CID 90378535
3-[2-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one
CID 106584689
4-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid
CID 67496109
2-amino-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-1-yl]ethanone
CID 67479866
(2S,4S)-N-(cyanomethyl)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 57335772
[2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidin-5-yl] N-[1-(4-fluorophenyl)cyclopropyl]carbamate
CID 90370650
2-[2-(trifluoromethyl)phenyl]sulfonylcyclopentan-1-ol
CID 106585400

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2-carbonitrile (CID 57335915) is 4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2-carbonitrile is N#Cc1nc2c(c(N3CC[C@H](S(=O)(=O)c4ccccc4C(F)(F)F)C3)n1)CCC2.
What is the InChIKey of 4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2-carbonitrile?
The InChIKey is QUXQWEHLZLZJSF-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H17F3N4O2S/c20-19(21,22)14-5-1-2-7-16(14)29(27,28)12-8-9-26(11-12)18-13-4-3-6-15(13)24-17(10-23)25-18/h1-2,5,7,12H,3-4,6,8-9,11H2/t12-/m0/s1.
What are the key properties of 4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2-carbonitrile?
4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2-carbonitrile has a molecular weight of 422.43 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 57335915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).