(2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-6-methylpyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

C17H16F3N5O — CID 102357495

IUPAC(2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-6-methylpyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCc1ncnc([C@@H](C)[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)c1F
InChIInChI=1S/C17H16F3N5O/c1-10(16-15(20)11(2)22-8-23-16)17(26,6-25-9-21-7-24-25)13-4-3-12(18)5-14(13)19/h3-5,7-10,26H,6H2,1-2H3/t10-,17+/m1/s1
InChIKeyFLQQCMMUSJUQGU-QGHHPUGFSA-N
MW363.34 g/mol
LogP2.49
Rot. Bonds5

About (2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-6-methylpyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

(2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-6-methylpyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 102357495) has the molecular formula C17H16F3N5O and a molecular weight of 363.34 g/mol. Its IUPAC name is (2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-6-methylpyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-6-methylpyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID102357495
Molecular FormulaC17H16F3N5O
Molecular Weight363.34 g/mol
Exact Mass363.13
IUPAC Name(2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-6-methylpyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCc1ncnc([C@@H](C)[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)c1F
InChIInChI=1S/C17H16F3N5O/c1-10(16-15(20)11(2)22-8-23-16)17(26,6-25-9-21-7-24-25)13-4-3-12(18)5-14(13)19/h3-5,7-10,26H,6H2,1-2H3/t10-,17+/m1/s1
InChIKeyFLQQCMMUSJUQGU-QGHHPUGFSA-N
XLogP2.49
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-6-methylpyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 16760226
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoro-6-methyl-2H-pyrimidin-2-id-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;yttrium
CID 59420197
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride
CID 66546618
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;methane
CID 164966087
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;sulfuric acid
CID 66546620
2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;phosphoric acid
CID 75220054
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;phosphoric acid;trihydrate
CID 174692046
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoro-1-oxidopyrimidin-1-ium-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10044355
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
(2R,3R)-2-(2,4-difluorophenyl)-3-(methylsulfonimidoyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 25046791
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;3-hydroxy-3-methylpentanedioic acid
CID 23653254

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-6-methylpyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-6-methylpyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 102357495) is (2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-6-methylpyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-6-methylpyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-6-methylpyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol is Cc1ncnc([C@@H](C)[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)c1F.
What is the InChIKey of (2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-6-methylpyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is FLQQCMMUSJUQGU-QGHHPUGFSA-N. The full InChI is InChI=1S/C17H16F3N5O/c1-10(16-15(20)11(2)22-8-23-16)17(26,6-25-9-21-7-24-25)13-4-3-12(18)5-14(13)19/h3-5,7-10,26H,6H2,1-2H3/t10-,17+/m1/s1.
What are the key properties of (2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-6-methylpyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-6-methylpyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 363.34 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-6-methylpyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 102357495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).