4-[(2S,3R)-3-(2,4-difluorophenyl)-3-fluoro-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-fluoropyrimidine

C16H13F4N5 — CID 124708887

IUPAC4-[(2S,3R)-3-(2,4-difluorophenyl)-3-fluoro-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-fluoropyrimidine
SMILESC[C@@H](c1ncncc1F)[C@](F)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C16H13F4N5/c1-10(15-14(19)5-21-7-23-15)16(20,6-25-9-22-8-24-25)12-3-2-11(17)4-13(12)18/h2-5,7-10H,6H2,1H3/t10-,16+/m0/s1
InChIKeyDIAOEMPWRHIZQY-MGPLVRAMSA-N
MW351.31 g/mol
LogP3.15
Rot. Bonds5

About 4-[(2S,3R)-3-(2,4-difluorophenyl)-3-fluoro-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-fluoropyrimidine

4-[(2S,3R)-3-(2,4-difluorophenyl)-3-fluoro-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-fluoropyrimidine (PubChem CID 124708887) has the molecular formula C16H13F4N5 and a molecular weight of 351.31 g/mol. Its IUPAC name is 4-[(2S,3R)-3-(2,4-difluorophenyl)-3-fluoro-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-fluoropyrimidine.

Molecular Properties

Compound Name4-[(2S,3R)-3-(2,4-difluorophenyl)-3-fluoro-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-fluoropyrimidine
PubChem CID124708887
Molecular FormulaC16H13F4N5
Molecular Weight351.31 g/mol
Exact Mass351.11
IUPAC Name4-[(2S,3R)-3-(2,4-difluorophenyl)-3-fluoro-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-fluoropyrimidine
SMILESC[C@@H](c1ncncc1F)[C@](F)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C16H13F4N5/c1-10(15-14(19)5-21-7-23-15)16(20,6-25-9-22-8-24-25)12-3-2-11(17)4-13(12)18/h2-5,7-10H,6H2,1H3/t10-,16+/m0/s1
InChIKeyDIAOEMPWRHIZQY-MGPLVRAMSA-N
XLogP3.15
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-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
2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;phosphoric acid
CID 75220054
(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;trihydrate
CID 174692046
[(2R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 2-chloroacetate
CID 89278450
(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
dibenzyl [(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] phosphate
CID 57072329
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
(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
(2R,3S)-2-(2,4-difluorophenyl)-5-(5-fluoropyrimidin-4-yl)-3-methyl-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol
CID 141466780

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-3-(2,4-difluorophenyl)-3-fluoro-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-fluoropyrimidine?
The IUPAC name of 4-[(2S,3R)-3-(2,4-difluorophenyl)-3-fluoro-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-fluoropyrimidine (CID 124708887) is 4-[(2S,3R)-3-(2,4-difluorophenyl)-3-fluoro-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-fluoropyrimidine.
What is the SMILES notation for 4-[(2S,3R)-3-(2,4-difluorophenyl)-3-fluoro-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-fluoropyrimidine?
The canonical SMILES for 4-[(2S,3R)-3-(2,4-difluorophenyl)-3-fluoro-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-fluoropyrimidine is C[C@@H](c1ncncc1F)[C@](F)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 4-[(2S,3R)-3-(2,4-difluorophenyl)-3-fluoro-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-fluoropyrimidine?
The InChIKey is DIAOEMPWRHIZQY-MGPLVRAMSA-N. The full InChI is InChI=1S/C16H13F4N5/c1-10(15-14(19)5-21-7-23-15)16(20,6-25-9-22-8-24-25)12-3-2-11(17)4-13(12)18/h2-5,7-10H,6H2,1H3/t10-,16+/m0/s1.
What are the key properties of 4-[(2S,3R)-3-(2,4-difluorophenyl)-3-fluoro-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-fluoropyrimidine?
4-[(2S,3R)-3-(2,4-difluorophenyl)-3-fluoro-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-fluoropyrimidine has a molecular weight of 351.31 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R)-3-(2,4-difluorophenyl)-3-fluoro-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-fluoropyrimidine is sourced from PubChem (CID 124708887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).