(2S,4R)-N-[[5-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C24H18F5N5O3S — CID 118019674

IUPAC(2S,4R)-N-[[5-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESN#Cc1cnc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C24H18F5N5O3S/c25-16-2-4-19(5-3-16)38(36,37)34-13-17(26)7-21(34)23(35)33-12-18-8-20(15(9-30)11-31-18)14-1-6-22(32-10-14)24(27,28)29/h1-6,8,10-11,17,21H,7,12-13H2,(H,33,35)/t17-,21+/m1/s1
InChIKeyQCPBLUBTTYBKFC-UTKZUKDTSA-N
MW551.50 g/mol
LogP3.59
Rot. Bonds6

About (2S,4R)-N-[[5-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

(2S,4R)-N-[[5-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 118019674) has the molecular formula C24H18F5N5O3S and a molecular weight of 551.50 g/mol. Its IUPAC name is (2S,4R)-N-[[5-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[5-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID118019674
Molecular FormulaC24H18F5N5O3S
Molecular Weight551.50 g/mol
Exact Mass551.11
IUPAC Name(2S,4R)-N-[[5-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESN#Cc1cnc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C24H18F5N5O3S/c25-16-2-4-19(5-3-16)38(36,37)34-13-17(26)7-21(34)23(35)33-12-18-8-20(15(9-30)11-31-18)14-1-6-22(32-10-14)24(27,28)29/h1-6,8,10-11,17,21H,7,12-13H2,(H,33,35)/t17-,21+/m1/s1
InChIKeyQCPBLUBTTYBKFC-UTKZUKDTSA-N
XLogP3.59
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.50
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[5-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[5-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 118019674) is (2S,4R)-N-[[5-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[5-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[5-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is N#Cc1cnc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc1-c1ccc(C(F)(F)F)nc1.
What is the InChIKey of (2S,4R)-N-[[5-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is QCPBLUBTTYBKFC-UTKZUKDTSA-N. The full InChI is InChI=1S/C24H18F5N5O3S/c25-16-2-4-19(5-3-16)38(36,37)34-13-17(26)7-21(34)23(35)33-12-18-8-20(15(9-30)11-31-18)14-1-6-22(32-10-14)24(27,28)29/h1-6,8,10-11,17,21H,7,12-13H2,(H,33,35)/t17-,21+/m1/s1.
What are the key properties of (2S,4R)-N-[[5-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N-[[5-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 551.50 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[5-cyano-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118019674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).