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

C26H30F2N6O — CID 68644776

IUPAC(2R,3R)-3-[5-(cyclohexylmethylamino)indazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](n1ncc2cc(NCC3CCCCC3)ccc21)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C26H30F2N6O/c1-18(26(35,15-33-17-29-16-32-33)23-9-7-21(27)12-24(23)28)34-25-10-8-22(11-20(25)14-31-34)30-13-19-5-3-2-4-6-19/h7-12,14,16-19,30,35H,2-6,13,15H2,1H3/t18-,26-/m1/s1
InChIKeyBDJSOBFMGKQQSW-WXTAPIANSA-N
MW480.56 g/mol
LogP5.05
Rot. Bonds8

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

(2R,3R)-3-[5-(cyclohexylmethylamino)indazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 68644776) has the molecular formula C26H30F2N6O and a molecular weight of 480.56 g/mol. Its IUPAC name is (2R,3R)-3-[5-(cyclohexylmethylamino)indazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-[5-(cyclohexylmethylamino)indazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID68644776
Molecular FormulaC26H30F2N6O
Molecular Weight480.56 g/mol
Exact Mass480.24
IUPAC Name(2R,3R)-3-[5-(cyclohexylmethylamino)indazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](n1ncc2cc(NCC3CCCCC3)ccc21)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C26H30F2N6O/c1-18(26(35,15-33-17-29-16-32-33)23-9-7-21(27)12-24(23)28)34-25-10-8-22(11-20(25)14-31-34)30-13-19-5-3-2-4-6-19/h7-12,14,16-19,30,35H,2-6,13,15H2,1H3/t18-,26-/m1/s1
InChIKeyBDJSOBFMGKQQSW-WXTAPIANSA-N
XLogP5.05
TPSA80.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(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-[(3,4-dimethylcyclohexyl)amino]indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644663
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
(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
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
1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazole-5-carbonitrile
CID 68644724
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)-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
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
(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
(2R,3R)-2-(2,4-difluorophenyl)-3-(tetrazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 11723569

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[5-(cyclohexylmethylamino)indazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3R)-3-[5-(cyclohexylmethylamino)indazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 68644776) is (2R,3R)-3-[5-(cyclohexylmethylamino)indazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (2R,3R)-3-[5-(cyclohexylmethylamino)indazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-3-[5-(cyclohexylmethylamino)indazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@@H](n1ncc2cc(NCC3CCCCC3)ccc21)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-3-[5-(cyclohexylmethylamino)indazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is BDJSOBFMGKQQSW-WXTAPIANSA-N. The full InChI is InChI=1S/C26H30F2N6O/c1-18(26(35,15-33-17-29-16-32-33)23-9-7-21(27)12-24(23)28)34-25-10-8-22(11-20(25)14-31-34)30-13-19-5-3-2-4-6-19/h7-12,14,16-19,30,35H,2-6,13,15H2,1H3/t18-,26-/m1/s1.
What are the key properties of (2R,3R)-3-[5-(cyclohexylmethylamino)indazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-3-[5-(cyclohexylmethylamino)indazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 480.56 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[5-(cyclohexylmethylamino)indazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 68644776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).