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

C25H19F5N4O3S — CID 118007980

IUPACN-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESN#Cc1cnc(CNC(=O)C2CC(F)CN2S(=O)(=O)c2ccc(F)cc2)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H19F5N4O3S/c26-18-5-7-21(8-6-18)38(36,37)34-14-19(27)9-23(34)24(35)33-13-20-10-22(16(11-31)12-32-20)15-1-3-17(4-2-15)25(28,29)30/h1-8,10,12,19,23H,9,13-14H2,(H,33,35)
InChIKeyULPYOGCEDACOBS-UHFFFAOYSA-N
MW550.51 g/mol
LogP4.20
Rot. Bonds6

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

N-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 118007980) has the molecular formula C25H19F5N4O3S and a molecular weight of 550.51 g/mol. Its IUPAC name is N-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID118007980
Molecular FormulaC25H19F5N4O3S
Molecular Weight550.51 g/mol
Exact Mass550.11
IUPAC NameN-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESN#Cc1cnc(CNC(=O)C2CC(F)CN2S(=O)(=O)c2ccc(F)cc2)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H19F5N4O3S/c26-18-5-7-21(8-6-18)38(36,37)34-14-19(27)9-23(34)24(35)33-13-20-10-22(16(11-31)12-32-20)15-1-3-17(4-2-15)25(28,29)30/h1-8,10,12,19,23H,9,13-14H2,(H,33,35)
InChIKeyULPYOGCEDACOBS-UHFFFAOYSA-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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Related Compounds

(2S,4R)-N-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118019668
(2S,4R)-2-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 118008434
(2R,4R)-N-[[4-[4-(difluoromethyl)phenyl]-5-fluoro-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118007959
4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 123718728
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118019689
4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 123341420
(2S,4R)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118019694
4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 90247860
N-[[3,5-difluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118008010
(2S,4R)-N-[[6-(4-cyclopropylphenyl)pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118019732
(4R)-N-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 122534081
(2S,4R)-N-[[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118019887

Frequently Asked Questions

What is the IUPAC name of N-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 118007980) is N-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is N#Cc1cnc(CNC(=O)C2CC(F)CN2S(=O)(=O)c2ccc(F)cc2)cc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is ULPYOGCEDACOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F5N4O3S/c26-18-5-7-21(8-6-18)38(36,37)34-14-19(27)9-23(34)24(35)33-13-20-10-22(16(11-31)12-32-20)15-1-3-17(4-2-15)25(28,29)30/h1-8,10,12,19,23H,9,13-14H2,(H,33,35).
What are the key properties of N-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
N-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-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 N-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118007980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).