(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

C23H19F5N4O3S2 — CID 118019638

IUPAC(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(SC(F)(F)F)cc2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H19F5N4O3S2/c24-15-3-7-19(8-4-15)37(34,35)32-12-16(25)9-21(32)22(33)29-11-17-10-20(31-13-30-17)14-1-5-18(6-2-14)36-23(26,27)28/h1-8,10,13,16,21H,9,11-12H2,(H,29,33)/t16-,21+/m1/s1
InChIKeyOXJIXZHGSZCNBP-IERDGZPVSA-N
MW558.55 g/mol
LogP4.31
Rot. Bonds7

About (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118019638) has the molecular formula C23H19F5N4O3S2 and a molecular weight of 558.55 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID118019638
Molecular FormulaC23H19F5N4O3S2
Molecular Weight558.55 g/mol
Exact Mass558.08
IUPAC Name(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(SC(F)(F)F)cc2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H19F5N4O3S2/c24-15-3-7-19(8-4-15)37(34,35)32-12-16(25)9-21(32)22(33)29-11-17-10-20(31-13-30-17)14-1-5-18(6-2-14)36-23(26,27)28/h1-8,10,13,16,21H,9,11-12H2,(H,29,33)/t16-,21+/m1/s1
InChIKeyOXJIXZHGSZCNBP-IERDGZPVSA-N
XLogP4.31
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.55
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Gdc-0334
CID 122490062
N-(1-{6-[4-(2-Isopropyl-phenylsulfanyl)-3-trifluoromethyl-phenyl]-pyrimidin-4-yl}-pyrrolidin-3-yl)-acetamide
CID 21906807
(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,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118019699
(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)-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide
CID 118019761
(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)-N-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
CID 122489185
(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
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 122489391

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 118019638) is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cc(-c2ccc(SC(F)(F)F)cc2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is OXJIXZHGSZCNBP-IERDGZPVSA-N. The full InChI is InChI=1S/C23H19F5N4O3S2/c24-15-3-7-19(8-4-15)37(34,35)32-12-16(25)9-21(32)22(33)29-11-17-10-20(31-13-30-17)14-1-5-18(6-2-14)36-23(26,27)28/h1-8,10,13,16,21H,9,11-12H2,(H,29,33)/t16-,21+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 558.55 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118019638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).