1-ethyl-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-(oxan-4-yl)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine

C22H28F3N5O2 — CID 45381919

IUPAC1-ethyl-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-(oxan-4-yl)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine
SMILESCCn1ncc2c(NC3CCOCC3)c(C3=NOC4(CCCCC4)C3)c(C(F)(F)F)nc21
InChIInChI=1S/C22H28F3N5O2/c1-2-30-20-15(13-26-30)18(27-14-6-10-31-11-7-14)17(19(28-20)22(23,24)25)16-12-21(32-29-16)8-4-3-5-9-21/h13-14H,2-12H2,1H3,(H,27,28)
InChIKeyDOSZZSIGPLCJQX-UHFFFAOYSA-N
MW451.49 g/mol
LogP4.89
Rot. Bonds4

About 1-ethyl-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-(oxan-4-yl)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine

1-ethyl-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-(oxan-4-yl)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine (PubChem CID 45381919) has the molecular formula C22H28F3N5O2 and a molecular weight of 451.49 g/mol. Its IUPAC name is 1-ethyl-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-(oxan-4-yl)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine.

Molecular Properties

Compound Name1-ethyl-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-(oxan-4-yl)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine
PubChem CID45381919
Molecular FormulaC22H28F3N5O2
Molecular Weight451.49 g/mol
Exact Mass451.22
IUPAC Name1-ethyl-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-(oxan-4-yl)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine
SMILESCCn1ncc2c(NC3CCOCC3)c(C3=NOC4(CCCCC4)C3)c(C(F)(F)F)nc21
InChIInChI=1S/C22H28F3N5O2/c1-2-30-20-15(13-26-30)18(27-14-6-10-31-11-7-14)17(19(28-20)22(23,24)25)16-12-21(32-29-16)8-4-3-5-9-21/h13-14H,2-12H2,1H3,(H,27,28)
InChIKeyDOSZZSIGPLCJQX-UHFFFAOYSA-N
XLogP4.89
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-ethyl-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-(oxan-4-yl)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine with MolForge

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Related Compounds

N-{[1,6-diethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-5-yl]methyl}-4-morpholinecarboxamide
CID 44530320
N-cyclohexyl-1,6-diethyl-5-[2-(5H-tetrazol-5-yl)-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl]pyrazolo[3,4-b]pyridin-4-amine
CID 162648870
US10294229, Example 442
CID 124160477
US10294229, Example 435
CID 124160092
US10294229, Example 440
CID 124160488
3-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-N,5-N'-bis(4-fluorophenyl)-4H-1,2-oxazole-5,5-dicarboxamide
CID 25071968
N-cyclohexyl-1-ethyl-5-[8-(fluoromethyl)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]-6-methylpyrazolo[3,4-b]pyridin-4-amine
CID 45381470
N-cyclohexyl-1-ethyl-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine
CID 45381825
N-cyclohexyl-1-ethyl-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine
CID 45381826
N-cyclohexyl-1-ethyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine
CID 45381827
[3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-5-(hydroxymethyl)-4H-1,2-oxazol-5-yl]methanol
CID 45381915
3-[4-(Cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylic acid
CID 45381916

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-(oxan-4-yl)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine?
The IUPAC name of 1-ethyl-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-(oxan-4-yl)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine (CID 45381919) is 1-ethyl-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-(oxan-4-yl)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine.
What is the SMILES notation for 1-ethyl-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-(oxan-4-yl)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine?
The canonical SMILES for 1-ethyl-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-(oxan-4-yl)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine is CCn1ncc2c(NC3CCOCC3)c(C3=NOC4(CCCCC4)C3)c(C(F)(F)F)nc21.
What is the InChIKey of 1-ethyl-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-(oxan-4-yl)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine?
The InChIKey is DOSZZSIGPLCJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O2/c1-2-30-20-15(13-26-30)18(27-14-6-10-31-11-7-14)17(19(28-20)22(23,24)25)16-12-21(32-29-16)8-4-3-5-9-21/h13-14H,2-12H2,1H3,(H,27,28).
What are the key properties of 1-ethyl-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-(oxan-4-yl)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine?
1-ethyl-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-(oxan-4-yl)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine has a molecular weight of 451.49 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-(oxan-4-yl)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine is sourced from PubChem (CID 45381919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).