2,6-difluoro-3-[4-fluoro-3-methyl-5-[methyl(oxan-4-yl)amino]pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol

C20H18F6N4O2 — CID 163233864

IUPAC2,6-difluoro-3-[4-fluoro-3-methyl-5-[methyl(oxan-4-yl)amino]pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol
SMILESCc1nn(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(N(C)C3CCOCC3)c(F)c12
InChIInChI=1S/C20H18F6N4O2/c1-9-14-13(8-27-19(17(14)23)29(2)10-3-5-32-6-4-10)30(28-9)12-7-11(20(24,25)26)15(21)18(31)16(12)22/h7-8,10,31H,3-6H2,1-2H3
InChIKeyFDVJCSGTQOMXFG-UHFFFAOYSA-N
MW460.38 g/mol
LogP4.49
Rot. Bonds3

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

2,6-difluoro-3-[4-fluoro-3-methyl-5-[methyl(oxan-4-yl)amino]pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 163233864) has the molecular formula C20H18F6N4O2 and a molecular weight of 460.38 g/mol. Its IUPAC name is 2,6-difluoro-3-[4-fluoro-3-methyl-5-[methyl(oxan-4-yl)amino]pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2,6-difluoro-3-[4-fluoro-3-methyl-5-[methyl(oxan-4-yl)amino]pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol
PubChem CID163233864
Molecular FormulaC20H18F6N4O2
Molecular Weight460.38 g/mol
Exact Mass460.13
IUPAC Name2,6-difluoro-3-[4-fluoro-3-methyl-5-[methyl(oxan-4-yl)amino]pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol
SMILESCc1nn(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(N(C)C3CCOCC3)c(F)c12
InChIInChI=1S/C20H18F6N4O2/c1-9-14-13(8-27-19(17(14)23)29(2)10-3-5-32-6-4-10)30(28-9)12-7-11(20(24,25)26)15(21)18(31)16(12)22/h7-8,10,31H,3-6H2,1-2H3
InChIKeyFDVJCSGTQOMXFG-UHFFFAOYSA-N
XLogP4.49
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.38
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-Fluoro-5-(5-(2-methyl-4-(methylsulfonyl)piperazin-1-yl)-2H-pyrazolo[3,4-c]pyridine-2-yl)-3-(trifluoromethyl)phenol
CID 163233830
2-Fluoro-3-(5-(4-(methylsulfony])piperazin-1-yl)-2H-pyrazolo[3,4-c]pyridine-2-yl)-6-(trifluoromethyl)phenol
CID 163233831
3-(5-(Ethyl(tetrahydro-2H-pyran-4-yl)amino)-3-methyl-1H-pyrazolo[3,4-c]65yridine-1-yl)-2,6-difluoro-5-(trifluoromethyl)phenol
CID 163233833
2,6-Difluoro-3-(5-(4-methoxypiperidin-1-yl)-3-methyl-1H-pyrazolo[3,4-c]64yridine-1-yl)-5-(trifluoromethyl)phenol
CID 163233839
(S)-2-Fluoro-5-(5-(3-methylmorpholino)-1H-pyrazolo[3,4-c]pyridin-1-yl)-3-(trifluoromethyl)phenol
CID 163233856
2-Fluoro-3-hydroxy-5-(3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)-1H-pyrazolo[3,4-c]pyridin-1-yl)benzamide
CID 163233860
3-(5-(4-(Cyclopropylmethoxy)piperidin-1-yl)-3-methyl-1H-pyrazolo[3,4-c]65yridine-1-yl)-2,6-difluoro-5-(trifluoromethyl)phenol
CID 163233871
5-(5-(3,3-Dimethylmorpholino)-1H-pyrazolo[3,4-c]pyridine-1-yl)-2-fluoro-3-(trifluoromethyl)phenol
CID 163233876
2-Fluoro-5-(5-(4-(methylsulfonyl)piperazin-1-yl)-1H-pyrazolo[4,3-d]pyrimidin-1-yl)-3-(trifluoromethyl)phenol
CID 163233885
2,6-Difluoro-3-(3-methyl-5-(2,2,6,6-tetramethylmorpholino)-1H-pyrazolo[4,3-d]pyrimidin-1-yl)-5-(trifluoromethyl)phenol
CID 163233945
2,6-Difluoro-3-(3-methyl-5-(pentyloxy)-1H-pyrazolo[4,3-d]pyrimidin-1-yl)-5-(trifluoromethyl)phenol
CID 163233953
2,6-Difluoro-3-(3-methyl-5-(7-(methylsulfonyl)-4,7-diazaspiro[2.5]octan-4-yl) 1H-pyrazolo[4,3-d]pyrimidin-1-yl)-5-(trifluoromethyl)phenol
CID 163233966

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-[4-fluoro-3-methyl-5-[methyl(oxan-4-yl)amino]pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2,6-difluoro-3-[4-fluoro-3-methyl-5-[methyl(oxan-4-yl)amino]pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol (CID 163233864) is 2,6-difluoro-3-[4-fluoro-3-methyl-5-[methyl(oxan-4-yl)amino]pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2,6-difluoro-3-[4-fluoro-3-methyl-5-[methyl(oxan-4-yl)amino]pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2,6-difluoro-3-[4-fluoro-3-methyl-5-[methyl(oxan-4-yl)amino]pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol is Cc1nn(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(N(C)C3CCOCC3)c(F)c12.
What is the InChIKey of 2,6-difluoro-3-[4-fluoro-3-methyl-5-[methyl(oxan-4-yl)amino]pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol?
The InChIKey is FDVJCSGTQOMXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N4O2/c1-9-14-13(8-27-19(17(14)23)29(2)10-3-5-32-6-4-10)30(28-9)12-7-11(20(24,25)26)15(21)18(31)16(12)22/h7-8,10,31H,3-6H2,1-2H3.
What are the key properties of 2,6-difluoro-3-[4-fluoro-3-methyl-5-[methyl(oxan-4-yl)amino]pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol?
2,6-difluoro-3-[4-fluoro-3-methyl-5-[methyl(oxan-4-yl)amino]pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol has a molecular weight of 460.38 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-[4-fluoro-3-methyl-5-[methyl(oxan-4-yl)amino]pyrazolo[3,4-c]pyridin-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 163233864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).