(2S,4R)-N-[[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C29H24F5N5O3S2 — CID 118019887

IUPAC(2S,4R)-N-[[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)nc(SCc2ccccc2)n1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C29H24F5N5O3S2/c30-20-7-9-23(10-8-20)44(41,42)39-16-21(31)12-25(39)27(40)36-15-22-13-24(19-6-11-26(35-14-19)29(32,33)34)38-28(37-22)43-17-18-4-2-1-3-5-18/h1-11,13-14,21,25H,12,15-17H2,(H,36,40)/t21-,25+/m1/s1
InChIKeyDZRGPTROWNUGRZ-BWKNWUBXSA-N
MW649.67 g/mol
LogP5.41
Rot. Bonds9

About (2S,4R)-N-[[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

(2S,4R)-N-[[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 118019887) has the molecular formula C29H24F5N5O3S2 and a molecular weight of 649.67 g/mol. Its IUPAC name is (2S,4R)-N-[[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID118019887
Molecular FormulaC29H24F5N5O3S2
Molecular Weight649.67 g/mol
Exact Mass649.12
IUPAC Name(2S,4R)-N-[[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)nc(SCc2ccccc2)n1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C29H24F5N5O3S2/c30-20-7-9-23(10-8-20)44(41,42)39-16-21(31)12-25(39)27(40)36-15-22-13-24(19-6-11-26(35-14-19)29(32,33)34)38-28(37-22)43-17-18-4-2-1-3-5-18/h1-11,13-14,21,25H,12,15-17H2,(H,36,40)/t21-,25+/m1/s1
InChIKeyDZRGPTROWNUGRZ-BWKNWUBXSA-N
XLogP5.41
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.67
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 118019887) is (2S,4R)-N-[[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)nc(SCc2ccccc2)n1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,4R)-N-[[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is DZRGPTROWNUGRZ-BWKNWUBXSA-N. The full InChI is InChI=1S/C29H24F5N5O3S2/c30-20-7-9-23(10-8-20)44(41,42)39-16-21(31)12-25(39)27(40)36-15-22-13-24(19-6-11-26(35-14-19)29(32,33)34)38-28(37-22)43-17-18-4-2-1-3-5-18/h1-11,13-14,21,25H,12,15-17H2,(H,36,40)/t21-,25+/m1/s1.
What are the key properties of (2S,4R)-N-[[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N-[[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 649.67 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118019887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).