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

C21H21F5N4O2 — CID 163233833

IUPAC3-[5-[ethyl(oxan-4-yl)amino]-3-methylpyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
SMILESCCN(c1cc2c(C)nn(-c3cc(C(F)(F)F)c(F)c(O)c3F)c2cn1)C1CCOCC1
InChIInChI=1S/C21H21F5N4O2/c1-3-29(12-4-6-32-7-5-12)17-8-13-11(2)28-30(16(13)10-27-17)15-9-14(21(24,25)26)18(22)20(31)19(15)23/h8-10,12,31H,3-7H2,1-2H3
InChIKeyAEVZNDIQKCBHJD-UHFFFAOYSA-N
MW456.42 g/mol
LogP4.74
Rot. Bonds4

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

3-[5-[ethyl(oxan-4-yl)amino]-3-methylpyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol (PubChem CID 163233833) has the molecular formula C21H21F5N4O2 and a molecular weight of 456.42 g/mol. Its IUPAC name is 3-[5-[ethyl(oxan-4-yl)amino]-3-methylpyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-[5-[ethyl(oxan-4-yl)amino]-3-methylpyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
PubChem CID163233833
Molecular FormulaC21H21F5N4O2
Molecular Weight456.42 g/mol
Exact Mass456.16
IUPAC Name3-[5-[ethyl(oxan-4-yl)amino]-3-methylpyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
SMILESCCN(c1cc2c(C)nn(-c3cc(C(F)(F)F)c(F)c(O)c3F)c2cn1)C1CCOCC1
InChIInChI=1S/C21H21F5N4O2/c1-3-29(12-4-6-32-7-5-12)17-8-13-11(2)28-30(16(13)10-27-17)15-9-14(21(24,25)26)18(22)20(31)19(15)23/h8-10,12,31H,3-7H2,1-2H3
InChIKeyAEVZNDIQKCBHJD-UHFFFAOYSA-N
XLogP4.74
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 54.74
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
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
2,6-Difluoro-3-(4-fluoro-3-methyl-5-(methyl(tetrahydro-2H-pyran-4-yl)amino)-1H-pyrazolo[3,4-c]pyridin-1-yl)-5-(trifluoromethyl)phenol
CID 163233864
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 3-[5-[ethyl(oxan-4-yl)amino]-3-methylpyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
The IUPAC name of 3-[5-[ethyl(oxan-4-yl)amino]-3-methylpyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol (CID 163233833) is 3-[5-[ethyl(oxan-4-yl)amino]-3-methylpyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-[5-[ethyl(oxan-4-yl)amino]-3-methylpyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-[5-[ethyl(oxan-4-yl)amino]-3-methylpyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol is CCN(c1cc2c(C)nn(-c3cc(C(F)(F)F)c(F)c(O)c3F)c2cn1)C1CCOCC1.
What is the InChIKey of 3-[5-[ethyl(oxan-4-yl)amino]-3-methylpyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
The InChIKey is AEVZNDIQKCBHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F5N4O2/c1-3-29(12-4-6-32-7-5-12)17-8-13-11(2)28-30(16(13)10-27-17)15-9-14(21(24,25)26)18(22)20(31)19(15)23/h8-10,12,31H,3-7H2,1-2H3.
What are the key properties of 3-[5-[ethyl(oxan-4-yl)amino]-3-methylpyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
3-[5-[ethyl(oxan-4-yl)amino]-3-methylpyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol has a molecular weight of 456.42 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[ethyl(oxan-4-yl)amino]-3-methylpyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol is sourced from PubChem (CID 163233833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).