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

C24H19F6N3O3S — CID 140922097

IUPAC1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one
SMILESO=C(CCc1cc(-c2ccc(C(F)(F)F)cc2F)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H19F6N3O3S/c25-15-2-5-18(6-3-15)37(35,36)33-12-16(26)10-22(33)23(34)8-4-17-11-21(32-13-31-17)19-7-1-14(9-20(19)27)24(28,29)30/h1-3,5-7,9,11,13,16,22H,4,8,10,12H2/t16-,22+/m1/s1
InChIKeyQKCIMDANGNMEJV-ZHRRBRCNSA-N
MW543.49 g/mol
LogP4.74
Rot. Bonds7

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

1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one (PubChem CID 140922097) has the molecular formula C24H19F6N3O3S and a molecular weight of 543.49 g/mol. Its IUPAC name is 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one
PubChem CID140922097
Molecular FormulaC24H19F6N3O3S
Molecular Weight543.49 g/mol
Exact Mass543.11
IUPAC Name1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one
SMILESO=C(CCc1cc(-c2ccc(C(F)(F)F)cc2F)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H19F6N3O3S/c25-15-2-5-18(6-3-15)37(35,36)33-12-16(26)10-22(33)23(34)8-4-17-11-21(32-13-31-17)19-7-1-14(9-20(19)27)24(28,29)30/h1-3,5-7,9,11,13,16,22H,4,8,10,12H2/t16-,22+/m1/s1
InChIKeyQKCIMDANGNMEJV-ZHRRBRCNSA-N
XLogP4.74
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.49
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 66832911
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118008139
(2S,4S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118008525
(2S,5R)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118019741
(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118019777
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 122489372
US11236046, Example 5
CID 118007972
US11236046, Example 136
CID 118008084
US11236046, Example 63
CID 118008263
US11236046, Example 138
CID 118008294
(2S,4R)-1-(3,4-difluorophenylsulfonyl)-4-fluoro-N-((6-(6-(trifluoromethyl)pyridin-3-yl)pyrimidin-4-yl)methyl)pyrrolidine-2-carboxamide
CID 118008306
(2R,3S)-N-[[6-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]methyl]-3-fluoro-1-(4-fluorophenyl)sulfonyl-pyrrolidine-2-carboxamide
CID 118008389

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one?
The IUPAC name of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one (CID 140922097) is 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[2-fluoro-4-(trifluoromethyl)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-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one?
The canonical SMILES for 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one is O=C(CCc1cc(-c2ccc(C(F)(F)F)cc2F)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-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one?
The InChIKey is QKCIMDANGNMEJV-ZHRRBRCNSA-N. The full InChI is InChI=1S/C24H19F6N3O3S/c25-15-2-5-18(6-3-15)37(35,36)33-12-16(26)10-22(33)23(34)8-4-17-11-21(32-13-31-17)19-7-1-14(9-20(19)27)24(28,29)30/h1-3,5-7,9,11,13,16,22H,4,8,10,12H2/t16-,22+/m1/s1.
What are the key properties of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one?
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one has a molecular weight of 543.49 g/mol, XLogP of 4.74, 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-[6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one is sourced from PubChem (CID 140922097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).