1-ethyl-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)-N-(oxan-4-yl)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine

C21H26F3N5O2 — CID 45381918

IUPAC1-ethyl-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)-N-(oxan-4-yl)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine
SMILESCCn1ncc2c(NC3CCOCC3)c(C3=NOC4(CCCC4)C3)c(C(F)(F)F)nc21
InChIInChI=1S/C21H26F3N5O2/c1-2-29-19-14(12-25-29)17(26-13-5-9-30-10-6-13)16(18(27-19)21(22,23)24)15-11-20(31-28-15)7-3-4-8-20/h12-13H,2-11H2,1H3,(H,26,27)
InChIKeyMLUAFHIIVLNBBV-UHFFFAOYSA-N
MW437.47 g/mol
LogP4.50
Rot. Bonds4

About 1-ethyl-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)-N-(oxan-4-yl)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine

1-ethyl-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)-N-(oxan-4-yl)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine (PubChem CID 45381918) has the molecular formula C21H26F3N5O2 and a molecular weight of 437.47 g/mol. Its IUPAC name is 1-ethyl-5-(1-oxa-2-azaspiro[4.4]non-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[4.4]non-2-en-3-yl)-N-(oxan-4-yl)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine
PubChem CID45381918
Molecular FormulaC21H26F3N5O2
Molecular Weight437.47 g/mol
Exact Mass437.20
IUPAC Name1-ethyl-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)-N-(oxan-4-yl)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine
SMILESCCn1ncc2c(NC3CCOCC3)c(C3=NOC4(CCCC4)C3)c(C(F)(F)F)nc21
InChIInChI=1S/C21H26F3N5O2/c1-2-29-19-14(12-25-29)17(26-13-5-9-30-10-6-13)16(18(27-19)21(22,23)24)15-11-20(31-28-15)7-3-4-8-20/h12-13H,2-11H2,1H3,(H,26,27)
InChIKeyMLUAFHIIVLNBBV-UHFFFAOYSA-N
XLogP4.50
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
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
1-ethyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-N-(oxan-4-yl)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine
CID 45381917
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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-(1-oxa-2-azaspiro[4.4]non-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[4.4]non-2-en-3-yl)-N-(oxan-4-yl)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine (CID 45381918) is 1-ethyl-5-(1-oxa-2-azaspiro[4.4]non-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[4.4]non-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[4.4]non-2-en-3-yl)-N-(oxan-4-yl)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine is CCn1ncc2c(NC3CCOCC3)c(C3=NOC4(CCCC4)C3)c(C(F)(F)F)nc21.
What is the InChIKey of 1-ethyl-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)-N-(oxan-4-yl)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine?
The InChIKey is MLUAFHIIVLNBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O2/c1-2-29-19-14(12-25-29)17(26-13-5-9-30-10-6-13)16(18(27-19)21(22,23)24)15-11-20(31-28-15)7-3-4-8-20/h12-13H,2-11H2,1H3,(H,26,27).
What are the key properties of 1-ethyl-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)-N-(oxan-4-yl)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine?
1-ethyl-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)-N-(oxan-4-yl)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine has a molecular weight of 437.47 g/mol, XLogP of 4.50, 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[4.4]non-2-en-3-yl)-N-(oxan-4-yl)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine is sourced from PubChem (CID 45381918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).