(2S)-3,3-difluoro-2-(2-fluoro-4-methylphenyl)-2-methoxy-3-[5-(4-methylphenyl)-2-pyridinyl]propanenitrile;(2R)-2-(2,4-difluorophenyl)-3,3-difluoro-2-methoxy-3-[5-(4-methylphenyl)-2-pyridinyl]propanenitrile

C45H35F7N4O2 — CID 159977230

IUPAC(2S)-3,3-difluoro-2-(2-fluoro-4-methylphenyl)-2-methoxy-3-[5-(4-methylphenyl)-2-pyridinyl]propanenitrile;(2R)-2-(2,4-difluorophenyl)-3,3-difluoro-2-methoxy-3-[5-(4-methylphenyl)-2-pyridinyl]propanenitrile
SMILESCO[C@@](C#N)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(C)cc2)cn1.CO[C@](C#N)(c1ccc(C)cc1F)C(F)(F)c1ccc(-c2ccc(C)cc2)cn1
InChIInChI=1S/C23H19F3N2O.C22H16F4N2O/c1-15-4-7-17(8-5-15)18-9-11-21(28-13-18)23(25,26)22(14-27,29-3)19-10-6-16(2)12-20(19)24;1-14-3-5-15(6-4-14)16-7-10-20(28-12-16)22(25,26)21(13-27,29-2)18-9-8-17(23)11-19(18)24/h4-13H,1-3H3;3-12H,1-2H3/t22-;21-/m10/s1
InChIKeyOFHRPZYUBUKJIT-PDGCZZAKSA-N
MW796.79 g/mol
LogP11.15
Rot. Bonds10

About (2S)-3,3-difluoro-2-(2-fluoro-4-methylphenyl)-2-methoxy-3-[5-(4-methylphenyl)-2-pyridinyl]propanenitrile;(2R)-2-(2,4-difluorophenyl)-3,3-difluoro-2-methoxy-3-[5-(4-methylphenyl)-2-pyridinyl]propanenitrile

(2S)-3,3-difluoro-2-(2-fluoro-4-methylphenyl)-2-methoxy-3-[5-(4-methylphenyl)-2-pyridinyl]propanenitrile;(2R)-2-(2,4-difluorophenyl)-3,3-difluoro-2-methoxy-3-[5-(4-methylphenyl)-2-pyridinyl]propanenitrile (PubChem CID 159977230) has the molecular formula C45H35F7N4O2 and a molecular weight of 796.79 g/mol. Its IUPAC name is (2S)-3,3-difluoro-2-(2-fluoro-4-methylphenyl)-2-methoxy-3-[5-(4-methylphenyl)-2-pyridinyl]propanenitrile;(2R)-2-(2,4-difluorophenyl)-3,3-difluoro-2-methoxy-3-[5-(4-methylphenyl)-2-pyridinyl]propanenitrile.

Molecular Properties

Compound Name(2S)-3,3-difluoro-2-(2-fluoro-4-methylphenyl)-2-methoxy-3-[5-(4-methylphenyl)-2-pyridinyl]propanenitrile;(2R)-2-(2,4-difluorophenyl)-3,3-difluoro-2-methoxy-3-[5-(4-methylphenyl)-2-pyridinyl]propanenitrile
PubChem CID159977230
Molecular FormulaC45H35F7N4O2
Molecular Weight796.79 g/mol
Exact Mass796.26
IUPAC Name(2S)-3,3-difluoro-2-(2-fluoro-4-methylphenyl)-2-methoxy-3-[5-(4-methylphenyl)-2-pyridinyl]propanenitrile;(2R)-2-(2,4-difluorophenyl)-3,3-difluoro-2-methoxy-3-[5-(4-methylphenyl)-2-pyridinyl]propanenitrile
SMILESCO[C@@](C#N)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(C)cc2)cn1.CO[C@](C#N)(c1ccc(C)cc1F)C(F)(F)c1ccc(-c2ccc(C)cc2)cn1
InChIInChI=1S/C23H19F3N2O.C22H16F4N2O/c1-15-4-7-17(8-5-15)18-9-11-21(28-13-18)23(25,26)22(14-27,29-3)19-10-6-16(2)12-20(19)24;1-14-3-5-15(6-4-14)16-7-10-20(28-12-16)22(25,26)21(13-27,29-2)18-9-8-17(23)11-19(18)24/h4-13H,1-3H3;3-12H,1-2H3/t22-;21-/m10/s1
InChIKeyOFHRPZYUBUKJIT-PDGCZZAKSA-N
XLogP11.15
TPSA91.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.79
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-3,3-difluoro-2-(2-fluoro-4-methylphenyl)-2-methoxy-3-[5-(4-methylphenyl)-2-pyridinyl]propanenitrile;(2R)-2-(2,4-difluorophenyl)-3,3-difluoro-2-methoxy-3-[5-(4-methylphenyl)-2-pyridinyl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-difluoro-2-(2-fluoro-4-methylphenyl)-2-methoxy-3-[5-(4-methylphenyl)-2-pyridinyl]propanenitrile;(2R)-2-(2,4-difluorophenyl)-3,3-difluoro-2-methoxy-3-[5-(4-methylphenyl)-2-pyridinyl]propanenitrile?
The IUPAC name of (2S)-3,3-difluoro-2-(2-fluoro-4-methylphenyl)-2-methoxy-3-[5-(4-methylphenyl)-2-pyridinyl]propanenitrile;(2R)-2-(2,4-difluorophenyl)-3,3-difluoro-2-methoxy-3-[5-(4-methylphenyl)-2-pyridinyl]propanenitrile (CID 159977230) is (2S)-3,3-difluoro-2-(2-fluoro-4-methylphenyl)-2-methoxy-3-[5-(4-methylphenyl)-2-pyridinyl]propanenitrile;(2R)-2-(2,4-difluorophenyl)-3,3-difluoro-2-methoxy-3-[5-(4-methylphenyl)-2-pyridinyl]propanenitrile.
What is the SMILES notation for (2S)-3,3-difluoro-2-(2-fluoro-4-methylphenyl)-2-methoxy-3-[5-(4-methylphenyl)-2-pyridinyl]propanenitrile;(2R)-2-(2,4-difluorophenyl)-3,3-difluoro-2-methoxy-3-[5-(4-methylphenyl)-2-pyridinyl]propanenitrile?
The canonical SMILES for (2S)-3,3-difluoro-2-(2-fluoro-4-methylphenyl)-2-methoxy-3-[5-(4-methylphenyl)-2-pyridinyl]propanenitrile;(2R)-2-(2,4-difluorophenyl)-3,3-difluoro-2-methoxy-3-[5-(4-methylphenyl)-2-pyridinyl]propanenitrile is CO[C@@](C#N)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(C)cc2)cn1.CO[C@](C#N)(c1ccc(C)cc1F)C(F)(F)c1ccc(-c2ccc(C)cc2)cn1.
What is the InChIKey of (2S)-3,3-difluoro-2-(2-fluoro-4-methylphenyl)-2-methoxy-3-[5-(4-methylphenyl)-2-pyridinyl]propanenitrile;(2R)-2-(2,4-difluorophenyl)-3,3-difluoro-2-methoxy-3-[5-(4-methylphenyl)-2-pyridinyl]propanenitrile?
The InChIKey is OFHRPZYUBUKJIT-PDGCZZAKSA-N. The full InChI is InChI=1S/C23H19F3N2O.C22H16F4N2O/c1-15-4-7-17(8-5-15)18-9-11-21(28-13-18)23(25,26)22(14-27,29-3)19-10-6-16(2)12-20(19)24;1-14-3-5-15(6-4-14)16-7-10-20(28-12-16)22(25,26)21(13-27,29-2)18-9-8-17(23)11-19(18)24/h4-13H,1-3H3;3-12H,1-2H3/t22-;21-/m10/s1.
What are the key properties of (2S)-3,3-difluoro-2-(2-fluoro-4-methylphenyl)-2-methoxy-3-[5-(4-methylphenyl)-2-pyridinyl]propanenitrile;(2R)-2-(2,4-difluorophenyl)-3,3-difluoro-2-methoxy-3-[5-(4-methylphenyl)-2-pyridinyl]propanenitrile?
(2S)-3,3-difluoro-2-(2-fluoro-4-methylphenyl)-2-methoxy-3-[5-(4-methylphenyl)-2-pyridinyl]propanenitrile;(2R)-2-(2,4-difluorophenyl)-3,3-difluoro-2-methoxy-3-[5-(4-methylphenyl)-2-pyridinyl]propanenitrile has a molecular weight of 796.79 g/mol, XLogP of 11.15, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-difluoro-2-(2-fluoro-4-methylphenyl)-2-methoxy-3-[5-(4-methylphenyl)-2-pyridinyl]propanenitrile;(2R)-2-(2,4-difluorophenyl)-3,3-difluoro-2-methoxy-3-[5-(4-methylphenyl)-2-pyridinyl]propanenitrile is sourced from PubChem (CID 159977230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).