(2R,3R)-2-(2,4-difluorophenyl)-3-[3-methyl-5-(trifluoromethyl)indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

C21H18F5N5O — CID 11998763

IUPAC(2R,3R)-2-(2,4-difluorophenyl)-3-[3-methyl-5-(trifluoromethyl)indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCc1nn([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C21H18F5N5O/c1-12-16-7-14(21(24,25)26)3-6-19(16)31(29-12)13(2)20(32,9-30-11-27-10-28-30)17-5-4-15(22)8-18(17)23/h3-8,10-11,13,32H,9H2,1-2H3/t13-,20-/m1/s1
InChIKeyGANCHOGAIVNPIU-ZUOKHONESA-N
MW451.40 g/mol
LogP4.38
Rot. Bonds5

About (2R,3R)-2-(2,4-difluorophenyl)-3-[3-methyl-5-(trifluoromethyl)indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3R)-2-(2,4-difluorophenyl)-3-[3-methyl-5-(trifluoromethyl)indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 11998763) has the molecular formula C21H18F5N5O and a molecular weight of 451.40 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-[3-methyl-5-(trifluoromethyl)indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-2-(2,4-difluorophenyl)-3-[3-methyl-5-(trifluoromethyl)indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID11998763
Molecular FormulaC21H18F5N5O
Molecular Weight451.40 g/mol
Exact Mass451.14
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-3-[3-methyl-5-(trifluoromethyl)indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCc1nn([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C21H18F5N5O/c1-12-16-7-14(21(24,25)26)3-6-19(16)31(29-12)13(2)20(32,9-30-11-27-10-28-30)17-5-4-15(22)8-18(17)23/h3-8,10-11,13,32H,9H2,1-2H3/t13-,20-/m1/s1
InChIKeyGANCHOGAIVNPIU-ZUOKHONESA-N
XLogP4.38
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 54.38
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-methyl-5-(trifluoromethyl)indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[3-methyl-5-(trifluoromethyl)indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 11998763) is (2R,3R)-2-(2,4-difluorophenyl)-3-[3-methyl-5-(trifluoromethyl)indazol-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-methyl-5-(trifluoromethyl)indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-3-[3-methyl-5-(trifluoromethyl)indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is Cc1nn([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)c2ccc(C(F)(F)F)cc12.
What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-[3-methyl-5-(trifluoromethyl)indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is GANCHOGAIVNPIU-ZUOKHONESA-N. The full InChI is InChI=1S/C21H18F5N5O/c1-12-16-7-14(21(24,25)26)3-6-19(16)31(29-12)13(2)20(32,9-30-11-27-10-28-30)17-5-4-15(22)8-18(17)23/h3-8,10-11,13,32H,9H2,1-2H3/t13-,20-/m1/s1.
What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-[3-methyl-5-(trifluoromethyl)indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-2-(2,4-difluorophenyl)-3-[3-methyl-5-(trifluoromethyl)indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 451.40 g/mol, XLogP of 4.38, 5 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-methyl-5-(trifluoromethyl)indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 11998763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).