4-[6-[(2R,3S)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-pyridinyl]-2-methylbut-3-en-2-ol

C22H24F2N4O2 — CID 57127144

IUPAC4-[6-[(2R,3S)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-pyridinyl]-2-methylbut-3-en-2-ol
SMILESC[C@H](c1ccc(C=CC(C)(C)O)cn1)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C22H24F2N4O2/c1-15(20-7-4-16(11-26-20)8-9-21(2,3)29)22(30,12-28-14-25-13-27-28)18-6-5-17(23)10-19(18)24/h4-11,13-15,29-30H,12H2,1-3H3/t15-,22+/m1/s1
InChIKeyXUONPLHIXZPNOZ-QRQCRPRQSA-N
MW414.46 g/mol
LogP3.43
Rot. Bonds7

About 4-[6-[(2R,3S)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-pyridinyl]-2-methylbut-3-en-2-ol

4-[6-[(2R,3S)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-pyridinyl]-2-methylbut-3-en-2-ol (PubChem CID 57127144) has the molecular formula C22H24F2N4O2 and a molecular weight of 414.46 g/mol. Its IUPAC name is 4-[6-[(2R,3S)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-pyridinyl]-2-methylbut-3-en-2-ol.

Molecular Properties

Compound Name4-[6-[(2R,3S)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-pyridinyl]-2-methylbut-3-en-2-ol
PubChem CID57127144
Molecular FormulaC22H24F2N4O2
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name4-[6-[(2R,3S)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-pyridinyl]-2-methylbut-3-en-2-ol
SMILESC[C@H](c1ccc(C=CC(C)(C)O)cn1)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C22H24F2N4O2/c1-15(20-7-4-16(11-26-20)8-9-21(2,3)29)22(30,12-28-14-25-13-27-28)18-6-5-17(23)10-19(18)24/h4-11,13-15,29-30H,12H2,1-3H3/t15-,22+/m1/s1
InChIKeyXUONPLHIXZPNOZ-QRQCRPRQSA-N
XLogP3.43
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[6-[(2R,3S)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-pyridinyl]-2-methylbut-3-en-2-ol with MolForge

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Related Compounds

(2R)-2-(2,4-difluorophenyl)-3-(5-imidazol-1-yl-2-pyridinyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 70311895
(2S,3R)-2-(2,4-difluorophenyl)-3-[5-(2,5-dimethyl-1H-pyrrol-3-yl)-2-pyridinyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 57317683
(2R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 16760226
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
(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;hydrochloride
CID 66546618
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
2-(2,4-difluorophenyl)-3-pyridazin-3-yl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 18956543
(2R,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(4-fluorophenyl)ethenyl]pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 66999520
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
(2R,3R)-2-(2,4-difluorophenyl)-3-(methylsulfonimidoyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 25046791
(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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(2R,3S)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-pyridinyl]-2-methylbut-3-en-2-ol?
The IUPAC name of 4-[6-[(2R,3S)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-pyridinyl]-2-methylbut-3-en-2-ol (CID 57127144) is 4-[6-[(2R,3S)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-pyridinyl]-2-methylbut-3-en-2-ol.
What is the SMILES notation for 4-[6-[(2R,3S)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-pyridinyl]-2-methylbut-3-en-2-ol?
The canonical SMILES for 4-[6-[(2R,3S)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-pyridinyl]-2-methylbut-3-en-2-ol is C[C@H](c1ccc(C=CC(C)(C)O)cn1)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 4-[6-[(2R,3S)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-pyridinyl]-2-methylbut-3-en-2-ol?
The InChIKey is XUONPLHIXZPNOZ-QRQCRPRQSA-N. The full InChI is InChI=1S/C22H24F2N4O2/c1-15(20-7-4-16(11-26-20)8-9-21(2,3)29)22(30,12-28-14-25-13-27-28)18-6-5-17(23)10-19(18)24/h4-11,13-15,29-30H,12H2,1-3H3/t15-,22+/m1/s1.
What are the key properties of 4-[6-[(2R,3S)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-pyridinyl]-2-methylbut-3-en-2-ol?
4-[6-[(2R,3S)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-pyridinyl]-2-methylbut-3-en-2-ol has a molecular weight of 414.46 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(2R,3S)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-pyridinyl]-2-methylbut-3-en-2-ol is sourced from PubChem (CID 57127144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).