3-[3-ethyl-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol

C22H22F5N3O2 — CID 163234264

IUPAC3-[3-ethyl-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
SMILESCCc1nn(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2ccc(N(C)C3CCOCC3)cc12
InChIInChI=1S/C22H22F5N3O2/c1-3-16-14-10-13(29(2)12-6-8-32-9-7-12)4-5-17(14)30(28-16)18-11-15(22(25,26)27)19(23)21(31)20(18)24/h4-5,10-12,31H,3,6-9H2,1-2H3
InChIKeyUBPLFGXKBBWACY-UHFFFAOYSA-N
MW455.43 g/mol
LogP5.21
Rot. Bonds4

About 3-[3-ethyl-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol

3-[3-ethyl-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol (PubChem CID 163234264) has the molecular formula C22H22F5N3O2 and a molecular weight of 455.43 g/mol. Its IUPAC name is 3-[3-ethyl-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-[3-ethyl-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
PubChem CID163234264
Molecular FormulaC22H22F5N3O2
Molecular Weight455.43 g/mol
Exact Mass455.16
IUPAC Name3-[3-ethyl-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
SMILESCCc1nn(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2ccc(N(C)C3CCOCC3)cc12
InChIInChI=1S/C22H22F5N3O2/c1-3-16-14-10-13(29(2)12-6-8-32-9-7-12)4-5-17(14)30(28-16)18-11-15(22(25,26)27)19(23)21(31)20(18)24/h4-5,10-12,31H,3,6-9H2,1-2H3
InChIKeyUBPLFGXKBBWACY-UHFFFAOYSA-N
XLogP5.21
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.43
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-Hydroxy-11-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-10-ium
CID 118717506
1-(2,4-Difluoro-3-hydroxy-5-(trifluoromethyl)phenyl)-N,N-dimethyl-5-(methyl(tetrahydro-2H-pyran-4-yl)amino)-1H-indazole-3-carboxamide
CID 163233810
2,6-Difluoro-3-(4-fluoro-3-methyl-5-(methyl(tetrahydro-2H-pyran-4-yl)amino)-1H-indazol-1-yl)-5-(trifluoromethyl)phenol
CID 163233816
1-(2,4-Difluoro-3-hydroxy-5-(trifluoromethyl)phenyl)-N-methyl-5-(methyl(tetrahydro-2H-pyran-4-yl)amino)-1H-indazole-3-carboxamide
CID 163233826
2,6-Difluoro-3-(3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)-1H-indazol-1-yl)-5-(trifluoromethyl)phenol
CID 163233838
2,6-Difluoro-3-(5-(methyl(tetrahydro-2H-pyran-4-yl)amino)-3-(trifluoromethyl)-1H-indazol-1-yl)-5-(trifluoromethyl)phenol
CID 163233848
2-Fluoro-5-(6-fluoro-3-methyl-5-(7-(methylsulfonyl)-4,7-diazaspiro[2.5]octan-4-yl)-1H-indazol-1-yl)phenol
CID 163233853
3-(3-Amino-5-(methyl(tetrahydro-2H-pyran-4-yl)amino)-1H-indazol-1-yl)-2,6-difluoro-5-(trifluoromethyl)phenol
CID 163233867
2,3-Difluoro-5-(5-(4-methoxypiperidin-1-yl)-1H-indazol-1-yl)phenol
CID 163233879
2-Fluoro-5-(5-(8-(methylsulfonyl)-5,8-diazaspiro[3.5]nonan-5-yl)-1H-indazol-1-yl)-3-(trifluoromethyl)phenol
CID 163233881
3-(5-(4-(Methylsulfonyl)piperazin-1-yl)-1H-indazol-1-yl)-5-(trifluoromethyl)phenol
CID 163233889
3-(3-Cyclopropyl-5-(methyl(tetrahydro-2H-pyran-4-yl)amino)-1H-indazol-1-yl)-2,6-difluoro-5-(trifluoromethyl)phenol
CID 163233904

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethyl-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
The IUPAC name of 3-[3-ethyl-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol (CID 163234264) is 3-[3-ethyl-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-[3-ethyl-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-[3-ethyl-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol is CCc1nn(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2ccc(N(C)C3CCOCC3)cc12.
What is the InChIKey of 3-[3-ethyl-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
The InChIKey is UBPLFGXKBBWACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F5N3O2/c1-3-16-14-10-13(29(2)12-6-8-32-9-7-12)4-5-17(14)30(28-16)18-11-15(22(25,26)27)19(23)21(31)20(18)24/h4-5,10-12,31H,3,6-9H2,1-2H3.
What are the key properties of 3-[3-ethyl-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
3-[3-ethyl-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol has a molecular weight of 455.43 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethyl-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol is sourced from PubChem (CID 163234264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).