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

C60H50F10N8O8S4 — CID 158245985

IUPAC3-[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[2-benzylsulfonyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
SMILESO=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)nc(S(=O)(=O)Cc2ccccc2)n1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)nc(SCc2ccccc2)n1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C30H25F5N4O5S2.C30H25F5N4O3S2/c31-21-7-10-24(11-8-21)46(43,44)39-17-22(32)14-26(39)27(40)12-9-23-15-25(20-6-13-28(36-16-20)30(33,34)35)38-29(37-23)45(41,42)18-19-4-2-1-3-5-19;31-21-7-10-24(11-8-21)44(41,42)39-17-22(32)14-26(39)27(40)12-9-23-15-25(20-6-13-28(36-16-20)30(33,34)35)38-29(37-23)43-18-19-4-2-1-3-5-19/h1-8,10-11,13,15-16,22,26H,9,12,14,17-18H2;1-8,10-11,13,15-16,22,26H,9,12,14,17-18H2/t2*22-,26+/m11/s1
InChIKeyGGCUWXXVPSIUSK-GNRSZSRFSA-N
MW1329.36 g/mol
LogP11.27
Rot. Bonds20

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

3-[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[2-benzylsulfonyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one (PubChem CID 158245985) has the molecular formula C60H50F10N8O8S4 and a molecular weight of 1329.36 g/mol. Its IUPAC name is 3-[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[2-benzylsulfonyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one.

Molecular Properties

Compound Name3-[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[2-benzylsulfonyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
PubChem CID158245985
Molecular FormulaC60H50F10N8O8S4
Molecular Weight1329.36 g/mol
Exact Mass1328.25
IUPAC Name3-[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[2-benzylsulfonyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
SMILESO=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)nc(S(=O)(=O)Cc2ccccc2)n1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)nc(SCc2ccccc2)n1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C30H25F5N4O5S2.C30H25F5N4O3S2/c31-21-7-10-24(11-8-21)46(43,44)39-17-22(32)14-26(39)27(40)12-9-23-15-25(20-6-13-28(36-16-20)30(33,34)35)38-29(37-23)45(41,42)18-19-4-2-1-3-5-19;31-21-7-10-24(11-8-21)44(41,42)39-17-22(32)14-26(39)27(40)12-9-23-15-25(20-6-13-28(36-16-20)30(33,34)35)38-29(37-23)43-18-19-4-2-1-3-5-19/h1-8,10-11,13,15-16,22,26H,9,12,14,17-18H2;1-8,10-11,13,15-16,22,26H,9,12,14,17-18H2/t2*22-,26+/m11/s1
InChIKeyGGCUWXXVPSIUSK-GNRSZSRFSA-N
XLogP11.27
TPSA220.38 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001329.36
LogP ≤ 511.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[2-benzylsulfonyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
The IUPAC name of 3-[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[2-benzylsulfonyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one (CID 158245985) is 3-[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[2-benzylsulfonyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one.
What is the SMILES notation for 3-[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[2-benzylsulfonyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
The canonical SMILES for 3-[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[2-benzylsulfonyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one is O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)nc(S(=O)(=O)Cc2ccccc2)n1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-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 3-[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[2-benzylsulfonyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
The InChIKey is GGCUWXXVPSIUSK-GNRSZSRFSA-N. The full InChI is InChI=1S/C30H25F5N4O5S2.C30H25F5N4O3S2/c31-21-7-10-24(11-8-21)46(43,44)39-17-22(32)14-26(39)27(40)12-9-23-15-25(20-6-13-28(36-16-20)30(33,34)35)38-29(37-23)45(41,42)18-19-4-2-1-3-5-19;31-21-7-10-24(11-8-21)44(41,42)39-17-22(32)14-26(39)27(40)12-9-23-15-25(20-6-13-28(36-16-20)30(33,34)35)38-29(37-23)43-18-19-4-2-1-3-5-19/h1-8,10-11,13,15-16,22,26H,9,12,14,17-18H2;1-8,10-11,13,15-16,22,26H,9,12,14,17-18H2/t2*22-,26+/m11/s1.
What are the key properties of 3-[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[2-benzylsulfonyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
3-[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[2-benzylsulfonyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one has a molecular weight of 1329.36 g/mol, XLogP of 11.27, 20 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-[2-benzylsulfonyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one is sourced from PubChem (CID 158245985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).