3-[3,5-difluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one

C24H18F7N3O3S — CID 146828564

IUPAC3-[3,5-difluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
SMILESO=C(CCc1ncc(F)c(-c2ccc(C(F)(F)F)nc2)c1F)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H18F7N3O3S/c25-14-2-4-16(5-3-14)38(36,37)34-12-15(26)9-19(34)20(35)7-6-18-23(28)22(17(27)11-32-18)13-1-8-21(33-10-13)24(29,30)31/h1-5,8,10-11,15,19H,6-7,9,12H2/t15-,19+/m1/s1
InChIKeySDOCNGDBECALBY-BEFAXECRSA-N
MW561.48 g/mol
LogP4.88
Rot. Bonds7

About 3-[3,5-difluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one

3-[3,5-difluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one (PubChem CID 146828564) has the molecular formula C24H18F7N3O3S and a molecular weight of 561.48 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one.

Molecular Properties

Compound Name3-[3,5-difluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
PubChem CID146828564
Molecular FormulaC24H18F7N3O3S
Molecular Weight561.48 g/mol
Exact Mass561.10
IUPAC Name3-[3,5-difluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
SMILESO=C(CCc1ncc(F)c(-c2ccc(C(F)(F)F)nc2)c1F)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H18F7N3O3S/c25-14-2-4-16(5-3-14)38(36,37)34-12-15(26)9-19(34)20(35)7-6-18-23(28)22(17(27)11-32-18)13-1-8-21(33-10-13)24(29,30)31/h1-5,8,10-11,15,19H,6-7,9,12H2/t15-,19+/m1/s1
InChIKeySDOCNGDBECALBY-BEFAXECRSA-N
XLogP4.88
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.48
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[3,5-difluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one with MolForge

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Related Compounds

(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[6-(trifluoromethyl)-3-pyridyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 118007926
US11236046, Example 81
CID 118007947
US11236046, Example 9
CID 118007979
US11236046, Example 95
CID 118008049
US11236046, Example 75
CID 118008073
US11236046, Example 72
CID 118008187
US11236046, Example 94
CID 118008208
(2S,4R)-N-[[2,6-bis[6-(trifluoromethyl)-3-pyridyl]-4-pyridyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-pyrrolidine-2-carboxamide
CID 118008305
US11236046, Example 82
CID 118008418
US11236046, Example 8
CID 118008743
US11236046, Example 65
CID 118019647
US11236046, Example 67
CID 118019648

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
The IUPAC name of 3-[3,5-difluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one (CID 146828564) is 3-[3,5-difluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one.
What is the SMILES notation for 3-[3,5-difluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
The canonical SMILES for 3-[3,5-difluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one is O=C(CCc1ncc(F)c(-c2ccc(C(F)(F)F)nc2)c1F)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[3,5-difluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
The InChIKey is SDOCNGDBECALBY-BEFAXECRSA-N. The full InChI is InChI=1S/C24H18F7N3O3S/c25-14-2-4-16(5-3-14)38(36,37)34-12-15(26)9-19(34)20(35)7-6-18-23(28)22(17(27)11-32-18)13-1-8-21(33-10-13)24(29,30)31/h1-5,8,10-11,15,19H,6-7,9,12H2/t15-,19+/m1/s1.
What are the key properties of 3-[3,5-difluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
3-[3,5-difluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one has a molecular weight of 561.48 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-difluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one is sourced from PubChem (CID 146828564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).