3-methyl-2-[2-(5-oxaspiro[3.5]nonan-8-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol

C22H22F3N3O2 — CID 177223166

IUPAC3-methyl-2-[2-(5-oxaspiro[3.5]nonan-8-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc2cn(C3CCOC4(CCC4)C3)nc2n1
InChIInChI=1S/C22H22F3N3O2/c1-13-9-15(22(23,24)25)10-18(29)19(13)17-4-3-14-12-28(27-20(14)26-17)16-5-8-30-21(11-16)6-2-7-21/h3-4,9-10,12,16,29H,2,5-8,11H2,1H3
InChIKeyASIKSWVMEBHXHZ-UHFFFAOYSA-N
MW417.43 g/mol
LogP5.41
Rot. Bonds2

About 3-methyl-2-[2-(5-oxaspiro[3.5]nonan-8-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol

3-methyl-2-[2-(5-oxaspiro[3.5]nonan-8-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol (PubChem CID 177223166) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 3-methyl-2-[2-(5-oxaspiro[3.5]nonan-8-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-methyl-2-[2-(5-oxaspiro[3.5]nonan-8-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol
PubChem CID177223166
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name3-methyl-2-[2-(5-oxaspiro[3.5]nonan-8-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc2cn(C3CCOC4(CCC4)C3)nc2n1
InChIInChI=1S/C22H22F3N3O2/c1-13-9-15(22(23,24)25)10-18(29)19(13)17-4-3-14-12-28(27-20(14)26-17)16-5-8-30-21(11-16)6-2-7-21/h3-4,9-10,12,16,29H,2,5-8,11H2,1H3
InChIKeyASIKSWVMEBHXHZ-UHFFFAOYSA-N
XLogP5.41
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-2-[4-methyl-2-(oxan-4-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol
CID 177223099
(5S,6R)-5-[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-2-yl]-6-methylpiperidin-2-one
CID 176821623
ethane;3-methyl-2-(2-methylpyrazolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)phenol
CID 177136418
1-[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-2-(oxolan-3-yl)pyrazolo[3,4-b]pyridin-3-yl]ethanone
CID 177136260
3-methyl-1-(6-oxaspiro[4.5]decan-9-yl)pyrazole
CID 79920836
2-[6-amino-5-[[(3S,4R)-3-methyloxan-4-yl]iminomethyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol
CID 177136373
5-(2-fluoropropan-2-yl)-3-methyl-2-[2-(1-methylphosphinan-4-yl)pyrazolo[3,4-b]pyrazin-6-yl]phenol
CID 177136140
2-[2-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-[1,3]oxazolo[4,5-b]pyridin-5-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 175894294
2-[6-amino-5-[(3-fluorooxan-4-yl)iminomethyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane
CID 177136568
2-[6-amino-5-[C-(1-hydroxyethyl)-N-(oxolan-3-yl)carbonimidoyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol
CID 177136305
3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole
CID 79919153
4-chloro-1-(6-oxaspiro[4.5]decan-9-yl)pyrazol-3-amine
CID 79903866

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(5-oxaspiro[3.5]nonan-8-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 3-methyl-2-[2-(5-oxaspiro[3.5]nonan-8-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol (CID 177223166) is 3-methyl-2-[2-(5-oxaspiro[3.5]nonan-8-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-methyl-2-[2-(5-oxaspiro[3.5]nonan-8-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-methyl-2-[2-(5-oxaspiro[3.5]nonan-8-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol is Cc1cc(C(F)(F)F)cc(O)c1-c1ccc2cn(C3CCOC4(CCC4)C3)nc2n1.
What is the InChIKey of 3-methyl-2-[2-(5-oxaspiro[3.5]nonan-8-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol?
The InChIKey is ASIKSWVMEBHXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-13-9-15(22(23,24)25)10-18(29)19(13)17-4-3-14-12-28(27-20(14)26-17)16-5-8-30-21(11-16)6-2-7-21/h3-4,9-10,12,16,29H,2,5-8,11H2,1H3.
What are the key properties of 3-methyl-2-[2-(5-oxaspiro[3.5]nonan-8-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol?
3-methyl-2-[2-(5-oxaspiro[3.5]nonan-8-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol has a molecular weight of 417.43 g/mol, XLogP of 5.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(5-oxaspiro[3.5]nonan-8-yl)pyrazolo[3,4-b]pyridin-6-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 177223166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).