(2S,4R)-N-[[5-cyano-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C25H19F5N4O3S — CID 118019661

IUPAC(2S,4R)-N-[[5-cyano-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESN#Cc1cnc(-c2ccc(C(F)(F)F)cc2)cc1CNC(=O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H19F5N4O3S/c26-19-5-7-21(8-6-19)38(36,37)34-14-20(27)10-23(34)24(35)33-12-16-9-22(32-13-17(16)11-31)15-1-3-18(4-2-15)25(28,29)30/h1-9,13,20,23H,10,12,14H2,(H,33,35)/t20-,23+/m1/s1
InChIKeyZKGVGSMPJCRCOI-OFNKIYASSA-N
MW550.51 g/mol
LogP4.20
Rot. Bonds6

About (2S,4R)-N-[[5-cyano-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

(2S,4R)-N-[[5-cyano-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 118019661) has the molecular formula C25H19F5N4O3S and a molecular weight of 550.51 g/mol. Its IUPAC name is (2S,4R)-N-[[5-cyano-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[5-cyano-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID118019661
Molecular FormulaC25H19F5N4O3S
Molecular Weight550.51 g/mol
Exact Mass550.11
IUPAC Name(2S,4R)-N-[[5-cyano-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESN#Cc1cnc(-c2ccc(C(F)(F)F)cc2)cc1CNC(=O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H19F5N4O3S/c26-19-5-7-21(8-6-19)38(36,37)34-14-20(27)10-23(34)24(35)33-12-16-9-22(32-13-17(16)11-31)15-1-3-18(4-2-15)25(28,29)30/h1-9,13,20,23H,10,12,14H2,(H,33,35)/t20-,23+/m1/s1
InChIKeyZKGVGSMPJCRCOI-OFNKIYASSA-N
XLogP4.20
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.51
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[5-cyano-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[5-cyano-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 118019661) is (2S,4R)-N-[[5-cyano-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[5-cyano-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[5-cyano-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is N#Cc1cnc(-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-[[5-cyano-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is ZKGVGSMPJCRCOI-OFNKIYASSA-N. The full InChI is InChI=1S/C25H19F5N4O3S/c26-19-5-7-21(8-6-19)38(36,37)34-14-20(27)10-23(34)24(35)33-12-16-9-22(32-13-17(16)11-31)15-1-3-18(4-2-15)25(28,29)30/h1-9,13,20,23H,10,12,14H2,(H,33,35)/t20-,23+/m1/s1.
What are the key properties of (2S,4R)-N-[[5-cyano-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N-[[5-cyano-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 550.51 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[5-cyano-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118019661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).