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

C21H21F5N4O2 — CID 163234098

IUPAC2,6-difluoro-3-[3-(methylamino)-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol
SMILESCNc1nn(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2ccc(N(C)C3CCOCC3)cc12
InChIInChI=1S/C21H21F5N4O2/c1-27-20-13-9-12(29(2)11-5-7-32-8-6-11)3-4-15(13)30(28-20)16-10-14(21(24,25)26)17(22)19(31)18(16)23/h3-4,9-11,31H,5-8H2,1-2H3,(H,27,28)
InChIKeyOMZCIJPMNYXUJQ-UHFFFAOYSA-N
MW456.42 g/mol
LogP4.68
Rot. Bonds4

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

2,6-difluoro-3-[3-(methylamino)-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 163234098) has the molecular formula C21H21F5N4O2 and a molecular weight of 456.42 g/mol. Its IUPAC name is 2,6-difluoro-3-[3-(methylamino)-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2,6-difluoro-3-[3-(methylamino)-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol
PubChem CID163234098
Molecular FormulaC21H21F5N4O2
Molecular Weight456.42 g/mol
Exact Mass456.16
IUPAC Name2,6-difluoro-3-[3-(methylamino)-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol
SMILESCNc1nn(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2ccc(N(C)C3CCOCC3)cc12
InChIInChI=1S/C21H21F5N4O2/c1-27-20-13-9-12(29(2)11-5-7-32-8-6-11)3-4-15(13)30(28-20)16-10-14(21(24,25)26)17(22)19(31)18(16)23/h3-4,9-11,31H,5-8H2,1-2H3,(H,27,28)
InChIKeyOMZCIJPMNYXUJQ-UHFFFAOYSA-N
XLogP4.68
TPSA62.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
3-(3-Amino-5-(methyl(tetrahydro-2H-pyran-4-yl)amino)-1H-indazol-1-yl)-2,6-difluoro-5-(trifluoromethyl)phenol
CID 163233867
3-(3-Cyclopropyl-5-(methyl(tetrahydro-2H-pyran-4-yl)amino)-1H-indazol-1-yl)-2,6-difluoro-5-(trifluoromethyl)phenol
CID 163233904
2,6-Difluoro-3-(3-methyl-5-(methyl(tetrahydro-2H-pyran-4-yl)amino)-1H-pyrazolo[4,3-b]pyridin-1-yl)-5-(trifluoromethyl)phenol
CID 163233995
1-(2,4-Difluoro-3-hydroxy-5-(trifluoromethyl)phenyl)-5-(methyl(tetrahydro-2H-pyran-4-yl)amino)-1H-indazole-3-carbonitrile
CID 163233996
2,6-Difluoro-3-(3-fluoro-5-(methyl(tetrahydro-2H-pyran-4-yl)amino)-1H-indazol-1-yl)-5-(trifluoromethyl)phenol
CID 163233998
2,6-Difluoro-3-(3-methoxy-5-(methyl(tetrahydro-2H-pyran-4-yl)amino)-1H-indazol-1-yl)-5-(trifluoromethyl)phenol
CID 163234116
2,6-Difluoro-3-(6-fluoro-3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)-1H-indazol-1-yl)-5-(trifluoromethyl)phenol
CID 163234119
3-(3-(Dimethylamino)-5-(methyl(tetrahydro-2H-pyran-4-yl)amino)-1H-indazol-1-yl)-2,6-difluoro-5-(trifluoromethyl)phenol
CID 163234129
2,6-Difluoro-3-(3-methyl-5-(methyl(tetrahydro-2H-pyran-4-yl)amino)-1H-indazol-1-yl)-5-(trifluoromethyl)phenol
CID 163234130

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-[3-(methylamino)-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2,6-difluoro-3-[3-(methylamino)-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol (CID 163234098) is 2,6-difluoro-3-[3-(methylamino)-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2,6-difluoro-3-[3-(methylamino)-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2,6-difluoro-3-[3-(methylamino)-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol is CNc1nn(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2ccc(N(C)C3CCOCC3)cc12.
What is the InChIKey of 2,6-difluoro-3-[3-(methylamino)-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol?
The InChIKey is OMZCIJPMNYXUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F5N4O2/c1-27-20-13-9-12(29(2)11-5-7-32-8-6-11)3-4-15(13)30(28-20)16-10-14(21(24,25)26)17(22)19(31)18(16)23/h3-4,9-11,31H,5-8H2,1-2H3,(H,27,28).
What are the key properties of 2,6-difluoro-3-[3-(methylamino)-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol?
2,6-difluoro-3-[3-(methylamino)-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol has a molecular weight of 456.42 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-[3-(methylamino)-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 163234098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).