(2R,3R)-2-(2,4-difluorophenyl)-3-(3-ethyl-5-fluoroindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

C21H20F3N5O — CID 11998882

IUPAC(2R,3R)-2-(2,4-difluorophenyl)-3-(3-ethyl-5-fluoroindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCCc1nn([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)c2ccc(F)cc12
InChIInChI=1S/C21H20F3N5O/c1-3-19-16-8-14(22)5-7-20(16)29(27-19)13(2)21(30,10-28-12-25-11-26-28)17-6-4-15(23)9-18(17)24/h4-9,11-13,30H,3,10H2,1-2H3/t13-,21-/m1/s1
InChIKeyWXTMVILEEDPYMG-LRTDBIEQSA-N
MW415.42 g/mol
LogP3.76
Rot. Bonds6

About (2R,3R)-2-(2,4-difluorophenyl)-3-(3-ethyl-5-fluoroindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3R)-2-(2,4-difluorophenyl)-3-(3-ethyl-5-fluoroindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 11998882) has the molecular formula C21H20F3N5O and a molecular weight of 415.42 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-(3-ethyl-5-fluoroindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-2-(2,4-difluorophenyl)-3-(3-ethyl-5-fluoroindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID11998882
Molecular FormulaC21H20F3N5O
Molecular Weight415.42 g/mol
Exact Mass415.16
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-3-(3-ethyl-5-fluoroindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCCc1nn([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)c2ccc(F)cc12
InChIInChI=1S/C21H20F3N5O/c1-3-19-16-8-14(22)5-7-20(16)29(27-19)13(2)21(30,10-28-12-25-11-26-28)17-6-4-15(23)9-18(17)24/h4-9,11-13,30H,3,10H2,1-2H3/t13-,21-/m1/s1
InChIKeyWXTMVILEEDPYMG-LRTDBIEQSA-N
XLogP3.76
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-(3-ethyl-5-fluoroindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-(3-ethyl-5-fluoroindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 11998882) is (2R,3R)-2-(2,4-difluorophenyl)-3-(3-ethyl-5-fluoroindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (2R,3R)-2-(2,4-difluorophenyl)-3-(3-ethyl-5-fluoroindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-3-(3-ethyl-5-fluoroindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol is CCc1nn([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)c2ccc(F)cc12.
What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-(3-ethyl-5-fluoroindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is WXTMVILEEDPYMG-LRTDBIEQSA-N. The full InChI is InChI=1S/C21H20F3N5O/c1-3-19-16-8-14(22)5-7-20(16)29(27-19)13(2)21(30,10-28-12-25-11-26-28)17-6-4-15(23)9-18(17)24/h4-9,11-13,30H,3,10H2,1-2H3/t13-,21-/m1/s1.
What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-(3-ethyl-5-fluoroindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-2-(2,4-difluorophenyl)-3-(3-ethyl-5-fluoroindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 415.42 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(2,4-difluorophenyl)-3-(3-ethyl-5-fluoroindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 11998882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).