(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(tetrazol-1-yl)butan-2-ol

C15H13F3N6O — CID 24802616

IUPAC(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(tetrazol-1-yl)butan-2-ol
SMILESC[C@@H](c1ncncc1F)[C@](O)(Cn1cnnn1)c1ccc(F)cc1F
InChIInChI=1S/C15H13F3N6O/c1-9(14-13(18)5-19-7-20-14)15(25,6-24-8-21-22-23-24)11-3-2-10(16)4-12(11)17/h2-5,7-9,25H,6H2,1H3/t9-,15+/m0/s1
InChIKeyZJDSMAHFPFFPMR-BJOHPYRUSA-N
MW350.30 g/mol
LogP1.57
Rot. Bonds5

About (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(tetrazol-1-yl)butan-2-ol

(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(tetrazol-1-yl)butan-2-ol (PubChem CID 24802616) has the molecular formula C15H13F3N6O and a molecular weight of 350.30 g/mol. Its IUPAC name is (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(tetrazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(tetrazol-1-yl)butan-2-ol
PubChem CID24802616
Molecular FormulaC15H13F3N6O
Molecular Weight350.30 g/mol
Exact Mass350.11
IUPAC Name(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(tetrazol-1-yl)butan-2-ol
SMILESC[C@@H](c1ncncc1F)[C@](O)(Cn1cnnn1)c1ccc(F)cc1F
InChIInChI=1S/C15H13F3N6O/c1-9(14-13(18)5-19-7-20-14)15(25,6-24-8-21-22-23-24)11-3-2-10(16)4-12(11)17/h2-5,7-9,25H,6H2,1H3/t9-,15+/m0/s1
InChIKeyZJDSMAHFPFFPMR-BJOHPYRUSA-N
XLogP1.57
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(tetrazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(tetrazol-1-yl)butan-2-ol (CID 24802616) is (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(tetrazol-1-yl)butan-2-ol.
What is the SMILES notation for (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(tetrazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(tetrazol-1-yl)butan-2-ol is C[C@@H](c1ncncc1F)[C@](O)(Cn1cnnn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(tetrazol-1-yl)butan-2-ol?
The InChIKey is ZJDSMAHFPFFPMR-BJOHPYRUSA-N. The full InChI is InChI=1S/C15H13F3N6O/c1-9(14-13(18)5-19-7-20-14)15(25,6-24-8-21-22-23-24)11-3-2-10(16)4-12(11)17/h2-5,7-9,25H,6H2,1H3/t9-,15+/m0/s1.
What are the key properties of (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(tetrazol-1-yl)butan-2-ol?
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(tetrazol-1-yl)butan-2-ol has a molecular weight of 350.30 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(tetrazol-1-yl)butan-2-ol is sourced from PubChem (CID 24802616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).