4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile

C16H11ClF4N4O2S — CID 57335919

IUPAC4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile
SMILESN#Cc1nc(N2CC[C@H](S(=O)(=O)c3ccc(F)cc3Cl)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H11ClF4N4O2S/c17-11-5-9(18)1-2-12(11)28(26,27)10-3-4-25(8-10)15-6-13(16(19,20)21)23-14(7-22)24-15/h1-2,5-6,10H,3-4,8H2/t10-/m0/s1
InChIKeyVKJSNDYSRALBCT-JTQLQIEISA-N
MW434.80 g/mol
LogP3.21
Rot. Bonds3

About 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile

4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile (PubChem CID 57335919) has the molecular formula C16H11ClF4N4O2S and a molecular weight of 434.80 g/mol. Its IUPAC name is 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile
PubChem CID57335919
Molecular FormulaC16H11ClF4N4O2S
Molecular Weight434.80 g/mol
Exact Mass434.02
IUPAC Name4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile
SMILESN#Cc1nc(N2CC[C@H](S(=O)(=O)c3ccc(F)cc3Cl)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H11ClF4N4O2S/c17-11-5-9(18)1-2-12(11)28(26,27)10-3-4-25(8-10)15-6-13(16(19,20)21)23-14(7-22)24-15/h1-2,5-6,10H,3-4,8H2/t10-/m0/s1
InChIKeyVKJSNDYSRALBCT-JTQLQIEISA-N
XLogP3.21
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.80
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile?
The IUPAC name of 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile (CID 57335919) is 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile is N#Cc1nc(N2CC[C@H](S(=O)(=O)c3ccc(F)cc3Cl)C2)cc(C(F)(F)F)n1.
What is the InChIKey of 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile?
The InChIKey is VKJSNDYSRALBCT-JTQLQIEISA-N. The full InChI is InChI=1S/C16H11ClF4N4O2S/c17-11-5-9(18)1-2-12(11)28(26,27)10-3-4-25(8-10)15-6-13(16(19,20)21)23-14(7-22)24-15/h1-2,5-6,10H,3-4,8H2/t10-/m0/s1.
What are the key properties of 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile?
4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile has a molecular weight of 434.80 g/mol, XLogP of 3.21, 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-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile is sourced from PubChem (CID 57335919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).