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

C20H24F3N5O2 — CID 45381917

IUPAC1-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
SMILESCCn1ncc2c(NC3CCOCC3)c(C3=NOC4(CCC4)C3)c(C(F)(F)F)nc21
InChIInChI=1S/C20H24F3N5O2/c1-2-28-18-13(11-24-28)16(25-12-4-8-29-9-5-12)15(17(26-18)20(21,22)23)14-10-19(30-27-14)6-3-7-19/h11-12H,2-10H2,1H3,(H,25,26)
InChIKeyXAPSDGHXOVWMJB-UHFFFAOYSA-N
MW423.44 g/mol
LogP4.11
Rot. Bonds4

About 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

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 (PubChem CID 45381917) has the molecular formula C20H24F3N5O2 and a molecular weight of 423.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID45381917
Molecular FormulaC20H24F3N5O2
Molecular Weight423.44 g/mol
Exact Mass423.19
IUPAC Name1-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
SMILESCCn1ncc2c(NC3CCOCC3)c(C3=NOC4(CCC4)C3)c(C(F)(F)F)nc21
InChIInChI=1S/C20H24F3N5O2/c1-2-28-18-13(11-24-28)16(25-12-4-8-29-9-5-12)15(17(26-18)20(21,22)23)14-10-19(30-27-14)6-3-7-19/h11-12H,2-10H2,1H3,(H,25,26)
InChIKeyXAPSDGHXOVWMJB-UHFFFAOYSA-N
XLogP4.11
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1ncc2c(NC3CCOCC3)c(C3=NOC4(CCC4)C3)c(C(F)(F)F)nc21.
What is the InChIKey of 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?
The InChIKey is XAPSDGHXOVWMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O2/c1-2-28-18-13(11-24-28)16(25-12-4-8-29-9-5-12)15(17(26-18)20(21,22)23)14-10-19(30-27-14)6-3-7-19/h11-12H,2-10H2,1H3,(H,25,26).
What are the key properties of 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?
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 has a molecular weight of 423.44 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45381917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).