(2S)-3-amino-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;(2R)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;methane

C44H43F7N4O2 — CID 157373386

IUPAC(2S)-3-amino-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;(2R)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;methane
SMILESC.Cc1ccc(-c2ccc(C(F)(F)[C@@](O)(CN)c3ccc(C)cc3F)nc2)cc1.Cc1ccc(-c2ccc(C(F)(F)[C@](O)(CN)c3ccc(F)cc3F)nc2)cc1
InChIInChI=1S/C22H21F3N2O.C21H18F4N2O.CH4/c1-14-3-6-16(7-4-14)17-8-10-20(27-12-17)22(24,25)21(28,13-26)18-9-5-15(2)11-19(18)23;1-13-2-4-14(5-3-13)15-6-9-19(27-11-15)21(24,25)20(28,12-26)17-8-7-16(22)10-18(17)23;/h3-12,28H,13,26H2,1-2H3;2-11,28H,12,26H2,1H3;1H4/t21-;20-;/m10./s1
InChIKeyBKAJXJCEUWMFNY-IKTHJCJHSA-N
MW792.84 g/mol
LogP9.35
Rot. Bonds10

About (2S)-3-amino-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;(2R)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;methane

(2S)-3-amino-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;(2R)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;methane (PubChem CID 157373386) has the molecular formula C44H43F7N4O2 and a molecular weight of 792.84 g/mol. Its IUPAC name is (2S)-3-amino-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;(2R)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;methane.

Molecular Properties

Compound Name(2S)-3-amino-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;(2R)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;methane
PubChem CID157373386
Molecular FormulaC44H43F7N4O2
Molecular Weight792.84 g/mol
Exact Mass792.33
IUPAC Name(2S)-3-amino-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;(2R)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;methane
SMILESC.Cc1ccc(-c2ccc(C(F)(F)[C@@](O)(CN)c3ccc(C)cc3F)nc2)cc1.Cc1ccc(-c2ccc(C(F)(F)[C@](O)(CN)c3ccc(F)cc3F)nc2)cc1
InChIInChI=1S/C22H21F3N2O.C21H18F4N2O.CH4/c1-14-3-6-16(7-4-14)17-8-10-20(27-12-17)22(24,25)21(28,13-26)18-9-5-15(2)11-19(18)23;1-13-2-4-14(5-3-13)15-6-9-19(27-11-15)21(24,25)20(28,12-26)17-8-7-16(22)10-18(17)23;/h3-12,28H,13,26H2,1-2H3;2-11,28H,12,26H2,1H3;1H4/t21-;20-;/m10./s1
InChIKeyBKAJXJCEUWMFNY-IKTHJCJHSA-N
XLogP9.35
TPSA118.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.84
LogP ≤ 59.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-3-amino-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;(2R)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;methane with MolForge

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Related Compounds

SR2211
CID 51035449
1,1,1,3,3,3-Hexafluoro-2-(4'-((4-(1-(pyridin-4-yl)ethyl)piperazin-1-yl)methyl)-[1,1'-biphenyl]-4-yl)propan-2-ol
CID 71470550
1,1-Bis(2-fluoro-3-pyridinyl)-2-[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol
CID 137647028
US9802918, Example 67
CID 124089490
US9802918, Example 105
CID 124089599
2-(4-Fluorophenyl)-4-(4-hydroxypiperidin-4-yl)-3-(pyridin-4-yl)-1H-pyrrole
CID 9819174
Diphenyl(1-(4-(pyridin-3-yl)phenethyl)piperidin-4-yl)methanol
CID 118322594
(2-Fluorophenyl)-pyridin-3-yl-[4-(trifluoromethyl)phenyl]methanol
CID 56682630
1-(2,2-Diphenylethyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
CID 56746316
(2R,3S)-3-isoquinolin-1-yl-2-[4-(trifluoromethyl)phenyl]butan-2-ol
CID 139121135
Bis(4-methylphenyl)-pyridin-2-ylmethanol
CID 230499
1-[(3-Fluoro-2-pyridinyl)methyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol
CID 56914563

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;(2R)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;methane?
The IUPAC name of (2S)-3-amino-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;(2R)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;methane (CID 157373386) is (2S)-3-amino-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;(2R)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;methane.
What is the SMILES notation for (2S)-3-amino-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;(2R)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;methane?
The canonical SMILES for (2S)-3-amino-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;(2R)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;methane is C.Cc1ccc(-c2ccc(C(F)(F)[C@@](O)(CN)c3ccc(C)cc3F)nc2)cc1.Cc1ccc(-c2ccc(C(F)(F)[C@](O)(CN)c3ccc(F)cc3F)nc2)cc1.
What is the InChIKey of (2S)-3-amino-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;(2R)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;methane?
The InChIKey is BKAJXJCEUWMFNY-IKTHJCJHSA-N. The full InChI is InChI=1S/C22H21F3N2O.C21H18F4N2O.CH4/c1-14-3-6-16(7-4-14)17-8-10-20(27-12-17)22(24,25)21(28,13-26)18-9-5-15(2)11-19(18)23;1-13-2-4-14(5-3-13)15-6-9-19(27-11-15)21(24,25)20(28,12-26)17-8-7-16(22)10-18(17)23;/h3-12,28H,13,26H2,1-2H3;2-11,28H,12,26H2,1H3;1H4/t21-;20-;/m10./s1.
What are the key properties of (2S)-3-amino-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;(2R)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;methane?
(2S)-3-amino-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;(2R)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;methane has a molecular weight of 792.84 g/mol, XLogP of 9.35, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;(2R)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol;methane is sourced from PubChem (CID 157373386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).