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

C27H23F5N6O — CID 68644922

IUPAC(2R,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[5-[[3-(trifluoromethyl)phenyl]methylamino]indazol-2-yl]butan-2-ol
SMILESC[C@@H](n1cc2cc(NCc3cccc(C(F)(F)F)c3)ccc2n1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C27H23F5N6O/c1-17(26(39,14-37-16-33-15-35-37)23-7-5-21(28)11-24(23)29)38-13-19-10-22(6-8-25(19)36-38)34-12-18-3-2-4-20(9-18)27(30,31)32/h2-11,13,15-17,34,39H,12,14H2,1H3/t17-,26-/m1/s1
InChIKeyZHTGBFUTFAJYDM-WGDIFIGCSA-N
MW542.51 g/mol
LogP5.69
Rot. Bonds8

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

(2R,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[5-[[3-(trifluoromethyl)phenyl]methylamino]indazol-2-yl]butan-2-ol (PubChem CID 68644922) has the molecular formula C27H23F5N6O and a molecular weight of 542.51 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[5-[[3-(trifluoromethyl)phenyl]methylamino]indazol-2-yl]butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[5-[[3-(trifluoromethyl)phenyl]methylamino]indazol-2-yl]butan-2-ol
PubChem CID68644922
Molecular FormulaC27H23F5N6O
Molecular Weight542.51 g/mol
Exact Mass542.19
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[5-[[3-(trifluoromethyl)phenyl]methylamino]indazol-2-yl]butan-2-ol
SMILESC[C@@H](n1cc2cc(NCc3cccc(C(F)(F)F)c3)ccc2n1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C27H23F5N6O/c1-17(26(39,14-37-16-33-15-35-37)23-7-5-21(28)11-24(23)29)38-13-19-10-22(6-8-25(19)36-38)34-12-18-3-2-4-20(9-18)27(30,31)32/h2-11,13,15-17,34,39H,12,14H2,1H3/t17-,26-/m1/s1
InChIKeyZHTGBFUTFAJYDM-WGDIFIGCSA-N
XLogP5.69
TPSA80.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.51
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[5-[[3-(trifluoromethyl)phenyl]methylamino]indazol-2-yl]butan-2-ol with MolForge

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Related Compounds

(2R,3R)-2-(2,4-difluorophenyl)-3-[5-[(4-fluorophenyl)methylamino]indazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644612
4-chloro-N-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]benzenesulfonamide
CID 141259575
4-[[(4-cyanophenyl)methyl-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]amino]methyl]benzonitrile
CID 68644599
(2R,3R)-3-[5-[bis[(3,5-dimethoxyphenyl)methyl]amino]indazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644274
(2R,3R)-2-(2,4-difluorophenyl)-3-[5-[2-ethylbutyl(propyl)amino]indazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 141259572
(2R,3R)-2-(2,4-difluorophenyl)-3-(3-phenylpyrazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67148076
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(trifluoromethyl)quinazolin-4-one
CID 18975203
(2R,3R)-2-(2,4-difluorophenyl)-3-[3-(2-fluorophenyl)pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67148132
(3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]sulfanyl]butan-2-ol
CID 67699570
(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-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(trifluoromethyl)-1,2,3-benzotriazin-4-one
CID 151611214

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[5-[[3-(trifluoromethyl)phenyl]methylamino]indazol-2-yl]butan-2-ol?
The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[5-[[3-(trifluoromethyl)phenyl]methylamino]indazol-2-yl]butan-2-ol (CID 68644922) is (2R,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[5-[[3-(trifluoromethyl)phenyl]methylamino]indazol-2-yl]butan-2-ol.
What is the SMILES notation for (2R,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[5-[[3-(trifluoromethyl)phenyl]methylamino]indazol-2-yl]butan-2-ol?
The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[5-[[3-(trifluoromethyl)phenyl]methylamino]indazol-2-yl]butan-2-ol is C[C@@H](n1cc2cc(NCc3cccc(C(F)(F)F)c3)ccc2n1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[5-[[3-(trifluoromethyl)phenyl]methylamino]indazol-2-yl]butan-2-ol?
The InChIKey is ZHTGBFUTFAJYDM-WGDIFIGCSA-N. The full InChI is InChI=1S/C27H23F5N6O/c1-17(26(39,14-37-16-33-15-35-37)23-7-5-21(28)11-24(23)29)38-13-19-10-22(6-8-25(19)36-38)34-12-18-3-2-4-20(9-18)27(30,31)32/h2-11,13,15-17,34,39H,12,14H2,1H3/t17-,26-/m1/s1.
What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[5-[[3-(trifluoromethyl)phenyl]methylamino]indazol-2-yl]butan-2-ol?
(2R,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[5-[[3-(trifluoromethyl)phenyl]methylamino]indazol-2-yl]butan-2-ol has a molecular weight of 542.51 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[5-[[3-(trifluoromethyl)phenyl]methylamino]indazol-2-yl]butan-2-ol is sourced from PubChem (CID 68644922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).