(4S)-1-[2-cyano-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

C18H13F6N5O3S — CID 57335918

IUPAC(4S)-1-[2-cyano-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESN#Cc1nc(N2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)CC2C(N)=O)cc(C(F)(F)F)n1
InChIInChI=1S/C18H13F6N5O3S/c19-17(20,21)10-3-1-2-4-12(10)33(31,32)9-5-11(16(26)30)29(8-9)15-6-13(18(22,23)24)27-14(7-25)28-15/h1-4,6,9,11H,5,8H2,(H2,26,30)/t9-,11?/m0/s1
InChIKeyGZKVWUPQAFTZNU-FTNKSUMCSA-N
MW493.39 g/mol
LogP2.29
Rot. Bonds4

About (4S)-1-[2-cyano-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

(4S)-1-[2-cyano-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 57335918) has the molecular formula C18H13F6N5O3S and a molecular weight of 493.39 g/mol. Its IUPAC name is (4S)-1-[2-cyano-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(4S)-1-[2-cyano-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID57335918
Molecular FormulaC18H13F6N5O3S
Molecular Weight493.39 g/mol
Exact Mass493.06
IUPAC Name(4S)-1-[2-cyano-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESN#Cc1nc(N2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)CC2C(N)=O)cc(C(F)(F)F)n1
InChIInChI=1S/C18H13F6N5O3S/c19-17(20,21)10-3-1-2-4-12(10)33(31,32)9-5-11(16(26)30)29(8-9)15-6-13(18(22,23)24)27-14(7-25)28-15/h1-4,6,9,11H,5,8H2,(H2,26,30)/t9-,11?/m0/s1
InChIKeyGZKVWUPQAFTZNU-FTNKSUMCSA-N
XLogP2.29
TPSA130.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.39
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[2-cyano-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (4S)-1-[2-cyano-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 57335918) is (4S)-1-[2-cyano-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (4S)-1-[2-cyano-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (4S)-1-[2-cyano-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is N#Cc1nc(N2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)CC2C(N)=O)cc(C(F)(F)F)n1.
What is the InChIKey of (4S)-1-[2-cyano-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is GZKVWUPQAFTZNU-FTNKSUMCSA-N. The full InChI is InChI=1S/C18H13F6N5O3S/c19-17(20,21)10-3-1-2-4-12(10)33(31,32)9-5-11(16(26)30)29(8-9)15-6-13(18(22,23)24)27-14(7-25)28-15/h1-4,6,9,11H,5,8H2,(H2,26,30)/t9-,11?/m0/s1.
What are the key properties of (4S)-1-[2-cyano-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(4S)-1-[2-cyano-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 493.39 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[2-cyano-6-(trifluoromethyl)pyrimidin-4-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 57335918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).