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

C21H18F4N2O — CID 126709751

IUPAC(2S)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol
SMILESCc1ccc(-c2ccc(C(F)(F)[C@@](O)(CN)c3ccc(F)cc3F)nc2)cc1
InChIInChI=1S/C21H18F4N2O/c1-13-2-4-14(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/h2-11,28H,12,26H2,1H3/t20-/m1/s1
InChIKeyKXUHSTCHROLNBO-HXUWFJFHSA-N
MW390.38 g/mol
LogP4.27
Rot. Bonds5

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

(2S)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol (PubChem CID 126709751) has the molecular formula C21H18F4N2O and a molecular weight of 390.38 g/mol. Its IUPAC name is (2S)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name(2S)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol
PubChem CID126709751
Molecular FormulaC21H18F4N2O
Molecular Weight390.38 g/mol
Exact Mass390.14
IUPAC Name(2S)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol
SMILESCc1ccc(-c2ccc(C(F)(F)[C@@](O)(CN)c3ccc(F)cc3F)nc2)cc1
InChIInChI=1S/C21H18F4N2O/c1-13-2-4-14(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/h2-11,28H,12,26H2,1H3/t20-/m1/s1
InChIKeyKXUHSTCHROLNBO-HXUWFJFHSA-N
XLogP4.27
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol?
The IUPAC name of (2S)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol (CID 126709751) is (2S)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol.
What is the SMILES notation for (2S)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol?
The canonical SMILES for (2S)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol is Cc1ccc(-c2ccc(C(F)(F)[C@@](O)(CN)c3ccc(F)cc3F)nc2)cc1.
What is the InChIKey of (2S)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol?
The InChIKey is KXUHSTCHROLNBO-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H18F4N2O/c1-13-2-4-14(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/h2-11,28H,12,26H2,1H3/t20-/m1/s1.
What are the key properties of (2S)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol?
(2S)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol has a molecular weight of 390.38 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 126709751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).