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

C27H32F2N6O — CID 68644663

IUPAC(2R,3R)-2-(2,4-difluorophenyl)-3-[5-[(3,4-dimethylcyclohexyl)amino]indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC1CCC(Nc2ccc3c(cnn3[C@H](C)[C@](O)(Cn3cncn3)c3ccc(F)cc3F)c2)CC1C
InChIInChI=1S/C27H32F2N6O/c1-17-4-6-22(10-18(17)2)33-23-7-9-26-20(11-23)13-31-35(26)19(3)27(36,14-34-16-30-15-32-34)24-8-5-21(28)12-25(24)29/h5,7-9,11-13,15-19,22,33,36H,4,6,10,14H2,1-3H3/t17?,18?,19-,22?,27-/m1/s1
InChIKeyZOFWJYURRYEFRE-BZBUUANXSA-N
MW494.59 g/mol
LogP5.29
Rot. Bonds7

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

(2R,3R)-2-(2,4-difluorophenyl)-3-[5-[(3,4-dimethylcyclohexyl)amino]indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 68644663) has the molecular formula C27H32F2N6O and a molecular weight of 494.59 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-[5-[(3,4-dimethylcyclohexyl)amino]indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-2-(2,4-difluorophenyl)-3-[5-[(3,4-dimethylcyclohexyl)amino]indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID68644663
Molecular FormulaC27H32F2N6O
Molecular Weight494.59 g/mol
Exact Mass494.26
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-3-[5-[(3,4-dimethylcyclohexyl)amino]indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC1CCC(Nc2ccc3c(cnn3[C@H](C)[C@](O)(Cn3cncn3)c3ccc(F)cc3F)c2)CC1C
InChIInChI=1S/C27H32F2N6O/c1-17-4-6-22(10-18(17)2)33-23-7-9-26-20(11-23)13-31-35(26)19(3)27(36,14-34-16-30-15-32-34)24-8-5-21(28)12-25(24)29/h5,7-9,11-13,15-19,22,33,36H,4,6,10,14H2,1-3H3/t17?,18?,19-,22?,27-/m1/s1
InChIKeyZOFWJYURRYEFRE-BZBUUANXSA-N
XLogP5.29
TPSA80.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2R,3R)-3-[5-(cyclohexylmethylamino)indazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644776
N-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]-4-fluorobenzenesulfonamide
CID 68645024
1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazole-5-carbonitrile
CID 68644724
4-bromo-N-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]benzenesulfonamide
CID 68644794
2,5-dichloro-N-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]benzenesulfonamide
CID 68644913
(2R,3R)-3-[5-[cyclohexylmethyl(2-methylpropyl)amino]indazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644505
(2R,3R)-2-(2,4-difluorophenyl)-3-[5-[2-ethylbutyl(2-methylpropyl)amino]indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644966
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
(2R,3R)-3-[5-[cyclohexylmethyl(oxan-2-ylmethyl)amino]indazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644887
1-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 91371100
7-bromo-3-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrrolo[1,2-d][1,2,4]triazin-4-one
CID 137370990
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[5-[(3,4-dimethylcyclohexyl)amino]indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[5-[(3,4-dimethylcyclohexyl)amino]indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 68644663) is (2R,3R)-2-(2,4-difluorophenyl)-3-[5-[(3,4-dimethylcyclohexyl)amino]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-[5-[(3,4-dimethylcyclohexyl)amino]indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-3-[5-[(3,4-dimethylcyclohexyl)amino]indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is CC1CCC(Nc2ccc3c(cnn3[C@H](C)[C@](O)(Cn3cncn3)c3ccc(F)cc3F)c2)CC1C.
What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-[5-[(3,4-dimethylcyclohexyl)amino]indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is ZOFWJYURRYEFRE-BZBUUANXSA-N. The full InChI is InChI=1S/C27H32F2N6O/c1-17-4-6-22(10-18(17)2)33-23-7-9-26-20(11-23)13-31-35(26)19(3)27(36,14-34-16-30-15-32-34)24-8-5-21(28)12-25(24)29/h5,7-9,11-13,15-19,22,33,36H,4,6,10,14H2,1-3H3/t17?,18?,19-,22?,27-/m1/s1.
What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-[5-[(3,4-dimethylcyclohexyl)amino]indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-2-(2,4-difluorophenyl)-3-[5-[(3,4-dimethylcyclohexyl)amino]indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 494.59 g/mol, XLogP of 5.29, 7 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)-3-[5-[(3,4-dimethylcyclohexyl)amino]indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 68644663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).