1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]propan-1-one

C24H20F5N3O3S2 — CID 148571640

IUPAC1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]propan-1-one
SMILESO=C(CCc1cc(-c2ccc(SC(F)(F)F)cc2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H20F5N3O3S2/c25-16-3-8-20(9-4-16)37(34,35)32-13-17(26)11-22(32)23(33)10-5-18-12-21(31-14-30-18)15-1-6-19(7-2-15)36-24(27,28)29/h1-4,6-9,12,14,17,22H,5,10-11,13H2/t17-,22+/m1/s1
InChIKeyMWZIQHOKBFNVBW-VGSWGCGISA-N
MW557.57 g/mol
LogP5.20
Rot. Bonds8

About 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]propan-1-one

1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]propan-1-one (PubChem CID 148571640) has the molecular formula C24H20F5N3O3S2 and a molecular weight of 557.57 g/mol. Its IUPAC name is 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]propan-1-one
PubChem CID148571640
Molecular FormulaC24H20F5N3O3S2
Molecular Weight557.57 g/mol
Exact Mass557.09
IUPAC Name1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]propan-1-one
SMILESO=C(CCc1cc(-c2ccc(SC(F)(F)F)cc2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H20F5N3O3S2/c25-16-3-8-20(9-4-16)37(34,35)32-13-17(26)11-22(32)23(33)10-5-18-12-21(31-14-30-18)15-1-6-19(7-2-15)36-24(27,28)29/h1-4,6-9,12,14,17,22H,5,10-11,13H2/t17-,22+/m1/s1
InChIKeyMWZIQHOKBFNVBW-VGSWGCGISA-N
XLogP5.20
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.57
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]propan-1-one?
The IUPAC name of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]propan-1-one (CID 148571640) is 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]propan-1-one.
What is the SMILES notation for 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]propan-1-one?
The canonical SMILES for 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]propan-1-one is O=C(CCc1cc(-c2ccc(SC(F)(F)F)cc2)ncn1)[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-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]propan-1-one?
The InChIKey is MWZIQHOKBFNVBW-VGSWGCGISA-N. The full InChI is InChI=1S/C24H20F5N3O3S2/c25-16-3-8-20(9-4-16)37(34,35)32-13-17(26)11-22(32)23(33)10-5-18-12-21(31-14-30-18)15-1-6-19(7-2-15)36-24(27,28)29/h1-4,6-9,12,14,17,22H,5,10-11,13H2/t17-,22+/m1/s1.
What are the key properties of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]propan-1-one?
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]propan-1-one has a molecular weight of 557.57 g/mol, XLogP of 5.20, 8 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-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]propan-1-one is sourced from PubChem (CID 148571640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).