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

C24H20F5N3O3S — CID 147931253

IUPAC1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one
SMILESO=C(CCc1cc(-c2ccc(C(F)(F)F)cn2)ccn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H20F5N3O3S/c25-17-2-5-20(6-3-17)36(34,35)32-14-18(26)12-22(32)23(33)8-4-19-11-15(9-10-30-19)21-7-1-16(13-31-21)24(27,28)29/h1-3,5-7,9-11,13,18,22H,4,8,12,14H2/t18-,22+/m1/s1
InChIKeyIJXJJWUTSLHEGL-GCJKJVERSA-N
MW525.50 g/mol
LogP4.60
Rot. Bonds7

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

1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one (PubChem CID 147931253) has the molecular formula C24H20F5N3O3S and a molecular weight of 525.50 g/mol. Its IUPAC name is 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one
PubChem CID147931253
Molecular FormulaC24H20F5N3O3S
Molecular Weight525.50 g/mol
Exact Mass525.11
IUPAC Name1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one
SMILESO=C(CCc1cc(-c2ccc(C(F)(F)F)cn2)ccn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H20F5N3O3S/c25-17-2-5-20(6-3-17)36(34,35)32-14-18(26)12-22(32)23(33)8-4-19-11-15(9-10-30-19)21-7-1-16(13-31-21)24(27,28)29/h1-3,5-7,9-11,13,18,22H,4,8,12,14H2/t18-,22+/m1/s1
InChIKeyIJXJJWUTSLHEGL-GCJKJVERSA-N
XLogP4.60
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.50
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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 60
CID 118008353
US11236046, Example 82
CID 118008418
(2S,4R)-N-[[2-chloro-6-[6-(trifluoromethyl)-3-pyridyl]-4-pyridyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-pyrrolidine-2-carboxamide
CID 118008473
US11236046, Example 8
CID 118008743

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one?
The IUPAC name of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one (CID 147931253) is 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one?
The canonical SMILES for 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one is O=C(CCc1cc(-c2ccc(C(F)(F)F)cn2)ccn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one?
The InChIKey is IJXJJWUTSLHEGL-GCJKJVERSA-N. The full InChI is InChI=1S/C24H20F5N3O3S/c25-17-2-5-20(6-3-17)36(34,35)32-14-18(26)12-22(32)23(33)8-4-19-11-15(9-10-30-19)21-7-1-16(13-31-21)24(27,28)29/h1-3,5-7,9-11,13,18,22H,4,8,12,14H2/t18-,22+/m1/s1.
What are the key properties of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one?
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one has a molecular weight of 525.50 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-1-one is sourced from PubChem (CID 147931253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).