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

C23H24F3N5O — CID 66625052

IUPAC1-ethyl-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-phenyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine
SMILESCCn1ncc2c(Nc3ccccc3)c(C3=NOC4(CCCCC4)C3)c(C(F)(F)F)nc21
InChIInChI=1S/C23H24F3N5O/c1-2-31-21-16(14-27-31)19(28-15-9-5-3-6-10-15)18(20(29-21)23(24,25)26)17-13-22(32-30-17)11-7-4-8-12-22/h3,5-6,9-10,14H,2,4,7-8,11-13H2,1H3,(H,28,29)
InChIKeyYJPAHIMBXSQGRF-UHFFFAOYSA-N
MW443.47 g/mol
LogP6.04
Rot. Bonds4

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

1-ethyl-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-phenyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine (PubChem CID 66625052) has the molecular formula C23H24F3N5O and a molecular weight of 443.47 g/mol. Its IUPAC name is 1-ethyl-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-phenyl-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-phenyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine
PubChem CID66625052
Molecular FormulaC23H24F3N5O
Molecular Weight443.47 g/mol
Exact Mass443.19
IUPAC Name1-ethyl-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-phenyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine
SMILESCCn1ncc2c(Nc3ccccc3)c(C3=NOC4(CCCCC4)C3)c(C(F)(F)F)nc21
InChIInChI=1S/C23H24F3N5O/c1-2-31-21-16(14-27-31)19(28-15-9-5-3-6-10-15)18(20(29-21)23(24,25)26)17-13-22(32-30-17)11-7-4-8-12-22/h3,5-6,9-10,14H,2,4,7-8,11-13H2,1H3,(H,28,29)
InChIKeyYJPAHIMBXSQGRF-UHFFFAOYSA-N
XLogP6.04
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.47
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-phenyl-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-phenyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine (CID 66625052) is 1-ethyl-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-phenyl-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-phenyl-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-phenyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine is CCn1ncc2c(Nc3ccccc3)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-phenyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine?
The InChIKey is YJPAHIMBXSQGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O/c1-2-31-21-16(14-27-31)19(28-15-9-5-3-6-10-15)18(20(29-21)23(24,25)26)17-13-22(32-30-17)11-7-4-8-12-22/h3,5-6,9-10,14H,2,4,7-8,11-13H2,1H3,(H,28,29).
What are the key properties of 1-ethyl-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-phenyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine?
1-ethyl-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)-N-phenyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine has a molecular weight of 443.47 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-phenyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine is sourced from PubChem (CID 66625052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).