(2S,4R)-N-[[3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C23H18F5N5O3S — CID 118019654

IUPAC(2S,4R)-N-[[3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESN#Cc1nn(-c2ccc(C(F)(F)F)cc2)cc1CNC(=O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H18F5N5O3S/c24-16-3-7-19(8-4-16)37(35,36)33-13-17(25)9-21(33)22(34)30-11-14-12-32(31-20(14)10-29)18-5-1-15(2-6-18)23(26,27)28/h1-8,12,17,21H,9,11,13H2,(H,30,34)/t17-,21+/m1/s1
InChIKeyFHTOBCAUNVYQCW-UTKZUKDTSA-N
MW539.49 g/mol
LogP3.32
Rot. Bonds6

About (2S,4R)-N-[[3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

(2S,4R)-N-[[3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 118019654) has the molecular formula C23H18F5N5O3S and a molecular weight of 539.49 g/mol. Its IUPAC name is (2S,4R)-N-[[3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID118019654
Molecular FormulaC23H18F5N5O3S
Molecular Weight539.49 g/mol
Exact Mass539.11
IUPAC Name(2S,4R)-N-[[3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESN#Cc1nn(-c2ccc(C(F)(F)F)cc2)cc1CNC(=O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H18F5N5O3S/c24-16-3-7-19(8-4-16)37(35,36)33-13-17(25)9-21(33)22(34)30-11-14-12-32(31-20(14)10-29)18-5-1-15(2-6-18)23(26,27)28/h1-8,12,17,21H,9,11,13H2,(H,30,34)/t17-,21+/m1/s1
InChIKeyFHTOBCAUNVYQCW-UTKZUKDTSA-N
XLogP3.32
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.49
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 118019654) is (2S,4R)-N-[[3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is N#Cc1nn(-c2ccc(C(F)(F)F)cc2)cc1CNC(=O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,4R)-N-[[3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is FHTOBCAUNVYQCW-UTKZUKDTSA-N. The full InChI is InChI=1S/C23H18F5N5O3S/c24-16-3-7-19(8-4-16)37(35,36)33-13-17(25)9-21(33)22(34)30-11-14-12-32(31-20(14)10-29)18-5-1-15(2-6-18)23(26,27)28/h1-8,12,17,21H,9,11,13H2,(H,30,34)/t17-,21+/m1/s1.
What are the key properties of (2S,4R)-N-[[3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N-[[3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 539.49 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[3-cyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118019654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).