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

C21H26F3N5O — CID 45381827

IUPACN-cyclohexyl-1-ethyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine
SMILESCCn1ncc2c(NC3CCCCC3)c(C3=NOC4(CCC4)C3)c(C(F)(F)F)nc21
InChIInChI=1S/C21H26F3N5O/c1-2-29-19-14(12-25-29)17(26-13-7-4-3-5-8-13)16(18(27-19)21(22,23)24)15-11-20(30-28-15)9-6-10-20/h12-13H,2-11H2,1H3,(H,26,27)
InChIKeyRKXITUYYKYFRBK-UHFFFAOYSA-N
MW421.47 g/mol
LogP5.26
Rot. Bonds4

About 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

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 (PubChem CID 45381827) has the molecular formula C21H26F3N5O and a molecular weight of 421.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-cyclohexyl-1-ethyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine
PubChem CID45381827
Molecular FormulaC21H26F3N5O
Molecular Weight421.47 g/mol
Exact Mass421.21
IUPAC NameN-cyclohexyl-1-ethyl-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine
SMILESCCn1ncc2c(NC3CCCCC3)c(C3=NOC4(CCC4)C3)c(C(F)(F)F)nc21
InChIInChI=1S/C21H26F3N5O/c1-2-29-19-14(12-25-29)17(26-13-7-4-3-5-8-13)16(18(27-19)21(22,23)24)15-11-20(30-28-15)9-6-10-20/h12-13H,2-11H2,1H3,(H,26,27)
InChIKeyRKXITUYYKYFRBK-UHFFFAOYSA-N
XLogP5.26
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.47
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1ncc2c(NC3CCCCC3)c(C3=NOC4(CCC4)C3)c(C(F)(F)F)nc21.
What is the InChIKey of 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?
The InChIKey is RKXITUYYKYFRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O/c1-2-29-19-14(12-25-29)17(26-13-7-4-3-5-8-13)16(18(27-19)21(22,23)24)15-11-20(30-28-15)9-6-10-20/h12-13H,2-11H2,1H3,(H,26,27).
What are the key properties of 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?
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 has a molecular weight of 421.47 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45381827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).