5-fluoro-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile

C16H12F4N4O2S — CID 57335349

IUPAC5-fluoro-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
SMILESN#Cc1ncc(F)c(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C16H12F4N4O2S/c17-12-8-22-14(7-21)23-15(12)24-6-5-10(9-24)27(25,26)13-4-2-1-3-11(13)16(18,19)20/h1-4,8,10H,5-6,9H2/t10-/m0/s1
InChIKeyITZARASZHXVWKQ-JTQLQIEISA-N
MW400.36 g/mol
LogP2.56
Rot. Bonds3

About 5-fluoro-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile

5-fluoro-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile (PubChem CID 57335349) has the molecular formula C16H12F4N4O2S and a molecular weight of 400.36 g/mol. Its IUPAC name is 5-fluoro-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-fluoro-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
PubChem CID57335349
Molecular FormulaC16H12F4N4O2S
Molecular Weight400.36 g/mol
Exact Mass400.06
IUPAC Name5-fluoro-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
SMILESN#Cc1ncc(F)c(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C16H12F4N4O2S/c17-12-8-22-14(7-21)23-15(12)24-6-5-10(9-24)27(25,26)13-4-2-1-3-11(13)16(18,19)20/h1-4,8,10H,5-6,9H2/t10-/m0/s1
InChIKeyITZARASZHXVWKQ-JTQLQIEISA-N
XLogP2.56
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The IUPAC name of 5-fluoro-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile (CID 57335349) is 5-fluoro-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-fluoro-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The canonical SMILES for 5-fluoro-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile is N#Cc1ncc(F)c(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1.
What is the InChIKey of 5-fluoro-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The InChIKey is ITZARASZHXVWKQ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H12F4N4O2S/c17-12-8-22-14(7-21)23-15(12)24-6-5-10(9-24)27(25,26)13-4-2-1-3-11(13)16(18,19)20/h1-4,8,10H,5-6,9H2/t10-/m0/s1.
What are the key properties of 5-fluoro-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
5-fluoro-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile has a molecular weight of 400.36 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 57335349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).