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

C23H18F6N4O3S — CID 146816869

IUPAC1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one
SMILESO=C(CCc1cc(-c2cnc(C(F)(F)F)cn2)c(F)cn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H18F6N4O3S/c24-13-1-4-16(5-2-13)37(35,36)33-12-14(25)7-20(33)21(34)6-3-15-8-17(18(26)9-30-15)19-10-32-22(11-31-19)23(27,28)29/h1-2,4-5,8-11,14,20H,3,6-7,12H2/t14-,20+/m1/s1
InChIKeySBGPTYVCODFVIO-VLIAUNLRSA-N
MW544.48 g/mol
LogP4.14
Rot. Bonds7

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

1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one (PubChem CID 146816869) has the molecular formula C23H18F6N4O3S and a molecular weight of 544.48 g/mol. Its IUPAC name is 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one
PubChem CID146816869
Molecular FormulaC23H18F6N4O3S
Molecular Weight544.48 g/mol
Exact Mass544.10
IUPAC Name1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one
SMILESO=C(CCc1cc(-c2cnc(C(F)(F)F)cn2)c(F)cn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H18F6N4O3S/c24-13-1-4-16(5-2-13)37(35,36)33-12-14(25)7-20(33)21(34)6-3-15-8-17(18(26)9-30-15)19-10-32-22(11-31-19)23(27,28)29/h1-2,4-5,8-11,14,20H,3,6-7,12H2/t14-,20+/m1/s1
InChIKeySBGPTYVCODFVIO-VLIAUNLRSA-N
XLogP4.14
TPSA93.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.48
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]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
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 118008052
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 98
CID 118008384
US11236046, Example 82
CID 118008418

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one?
The IUPAC name of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one (CID 146816869) is 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one?
The canonical SMILES for 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one is O=C(CCc1cc(-c2cnc(C(F)(F)F)cn2)c(F)cn1)[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-[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one?
The InChIKey is SBGPTYVCODFVIO-VLIAUNLRSA-N. The full InChI is InChI=1S/C23H18F6N4O3S/c24-13-1-4-16(5-2-13)37(35,36)33-12-14(25)7-20(33)21(34)6-3-15-8-17(18(26)9-30-15)19-10-32-22(11-31-19)23(27,28)29/h1-2,4-5,8-11,14,20H,3,6-7,12H2/t14-,20+/m1/s1.
What are the key properties of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one?
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one has a molecular weight of 544.48 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-fluoro-4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one is sourced from PubChem (CID 146816869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).