2,6-difluoro-3-[1-methyl-6-(8-oxa-5-azaspiro[3.5]nonan-5-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol

C20H18F5N5O2 — CID 163235046

IUPAC2,6-difluoro-3-[1-methyl-6-(8-oxa-5-azaspiro[3.5]nonan-5-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol
SMILESCn1nc(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(N3CCOCC34CCC4)nc21
InChIInChI=1S/C20H18F5N5O2/c1-29-17-11(8-26-18(27-17)30-5-6-32-9-19(30)3-2-4-19)15(28-29)10-7-12(20(23,24)25)14(22)16(31)13(10)21/h7-8,31H,2-6,9H2,1H3
InChIKeyHKQIMTFUGCGCAE-UHFFFAOYSA-N
MW455.39 g/mol
LogP3.79
Rot. Bonds2

About 2,6-difluoro-3-[1-methyl-6-(8-oxa-5-azaspiro[3.5]nonan-5-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol

2,6-difluoro-3-[1-methyl-6-(8-oxa-5-azaspiro[3.5]nonan-5-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol (PubChem CID 163235046) has the molecular formula C20H18F5N5O2 and a molecular weight of 455.39 g/mol. Its IUPAC name is 2,6-difluoro-3-[1-methyl-6-(8-oxa-5-azaspiro[3.5]nonan-5-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2,6-difluoro-3-[1-methyl-6-(8-oxa-5-azaspiro[3.5]nonan-5-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol
PubChem CID163235046
Molecular FormulaC20H18F5N5O2
Molecular Weight455.39 g/mol
Exact Mass455.14
IUPAC Name2,6-difluoro-3-[1-methyl-6-(8-oxa-5-azaspiro[3.5]nonan-5-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol
SMILESCn1nc(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(N3CCOCC34CCC4)nc21
InChIInChI=1S/C20H18F5N5O2/c1-29-17-11(8-26-18(27-17)30-5-6-32-9-19(30)3-2-4-19)15(28-29)10-7-12(20(23,24)25)14(22)16(31)13(10)21/h7-8,31H,2-6,9H2,1H3
InChIKeyHKQIMTFUGCGCAE-UHFFFAOYSA-N
XLogP3.79
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,6-difluoro-3-[1-methyl-6-(5-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol
CID 163234907
3-[6-(3-cyclobutylmorpholin-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
CID 163235097
3-[6-(3-cyclohexylmorpholin-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
CID 163235089
3-[6-(1,7-diazaspiro[3.5]nonan-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
CID 163235095
7-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]-2,7-diazaspiro[3.5]nonan-3-one
CID 163234892
3-[1-ethyl-6-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
CID 163234897
1-[4-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 163234770
2,6-difluoro-3-[6-[fluoro(methyl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol
CID 169211674
3-[6-(8,8-dioxo-8λ6-thia-5-azaspiro[3.5]nonan-5-yl)-1-methylpyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
CID 163234881
2,6-difluoro-3-[1-methyl-6-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol;1,2,3,4-tetrahydronaphthalene
CID 169211538
N-[1-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-yl]-2-methylpropanamide
CID 163234994
2,6-difluoro-3-[6-[(3-hydroxycyclobutyl)-methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol
CID 169211641

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-[1-methyl-6-(8-oxa-5-azaspiro[3.5]nonan-5-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2,6-difluoro-3-[1-methyl-6-(8-oxa-5-azaspiro[3.5]nonan-5-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol (CID 163235046) is 2,6-difluoro-3-[1-methyl-6-(8-oxa-5-azaspiro[3.5]nonan-5-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2,6-difluoro-3-[1-methyl-6-(8-oxa-5-azaspiro[3.5]nonan-5-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2,6-difluoro-3-[1-methyl-6-(8-oxa-5-azaspiro[3.5]nonan-5-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol is Cn1nc(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(N3CCOCC34CCC4)nc21.
What is the InChIKey of 2,6-difluoro-3-[1-methyl-6-(8-oxa-5-azaspiro[3.5]nonan-5-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol?
The InChIKey is HKQIMTFUGCGCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5N5O2/c1-29-17-11(8-26-18(27-17)30-5-6-32-9-19(30)3-2-4-19)15(28-29)10-7-12(20(23,24)25)14(22)16(31)13(10)21/h7-8,31H,2-6,9H2,1H3.
What are the key properties of 2,6-difluoro-3-[1-methyl-6-(8-oxa-5-azaspiro[3.5]nonan-5-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol?
2,6-difluoro-3-[1-methyl-6-(8-oxa-5-azaspiro[3.5]nonan-5-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol has a molecular weight of 455.39 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-[1-methyl-6-(8-oxa-5-azaspiro[3.5]nonan-5-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 163235046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).