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

C21H20F5N3O2 — CID 163234130

IUPAC2,6-difluoro-3-[3-methyl-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol
SMILESCc1nn(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2ccc(N(C)C3CCOCC3)cc12
InChIInChI=1S/C21H20F5N3O2/c1-11-14-9-13(28(2)12-5-7-31-8-6-12)3-4-16(14)29(27-11)17-10-15(21(24,25)26)18(22)20(30)19(17)23/h3-4,9-10,12,30H,5-8H2,1-2H3
InChIKeyPPYVVBZMNIGZCG-UHFFFAOYSA-N
MW441.40 g/mol
LogP4.95
Rot. Bonds3

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

2,6-difluoro-3-[3-methyl-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 163234130) has the molecular formula C21H20F5N3O2 and a molecular weight of 441.40 g/mol. Its IUPAC name is 2,6-difluoro-3-[3-methyl-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2,6-difluoro-3-[3-methyl-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol
PubChem CID163234130
Molecular FormulaC21H20F5N3O2
Molecular Weight441.40 g/mol
Exact Mass441.15
IUPAC Name2,6-difluoro-3-[3-methyl-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol
SMILESCc1nn(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2ccc(N(C)C3CCOCC3)cc12
InChIInChI=1S/C21H20F5N3O2/c1-11-14-9-13(28(2)12-5-7-31-8-6-12)3-4-16(14)29(27-11)17-10-15(21(24,25)26)18(22)20(30)19(17)23/h3-4,9-10,12,30H,5-8H2,1-2H3
InChIKeyPPYVVBZMNIGZCG-UHFFFAOYSA-N
XLogP4.95
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 54.95
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 2,6-difluoro-3-[3-methyl-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2,6-difluoro-3-[3-methyl-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol (CID 163234130) is 2,6-difluoro-3-[3-methyl-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2,6-difluoro-3-[3-methyl-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2,6-difluoro-3-[3-methyl-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol is Cc1nn(-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-methyl-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol?
The InChIKey is PPYVVBZMNIGZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F5N3O2/c1-11-14-9-13(28(2)12-5-7-31-8-6-12)3-4-16(14)29(27-11)17-10-15(21(24,25)26)18(22)20(30)19(17)23/h3-4,9-10,12,30H,5-8H2,1-2H3.
What are the key properties of 2,6-difluoro-3-[3-methyl-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol?
2,6-difluoro-3-[3-methyl-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol has a molecular weight of 441.40 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-[3-methyl-5-[methyl(oxan-4-yl)amino]indazol-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 163234130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).