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

C22H28F3N5O — CID 45381826

IUPACN-cyclohexyl-1-ethyl-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine
SMILESCCn1ncc2c(NC3CCCCC3)c(C3=NOC4(CCCC4)C3)c(C(F)(F)F)nc21
InChIInChI=1S/C22H28F3N5O/c1-2-30-20-15(13-26-30)18(27-14-8-4-3-5-9-14)17(19(28-20)22(23,24)25)16-12-21(31-29-16)10-6-7-11-21/h13-14H,2-12H2,1H3,(H,27,28)
InChIKeyYSXYLGQBBLNORQ-UHFFFAOYSA-N
MW435.49 g/mol
LogP5.65
Rot. Bonds4

About 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

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 (PubChem CID 45381826) has the molecular formula C22H28F3N5O and a molecular weight of 435.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-cyclohexyl-1-ethyl-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine
PubChem CID45381826
Molecular FormulaC22H28F3N5O
Molecular Weight435.49 g/mol
Exact Mass435.22
IUPAC NameN-cyclohexyl-1-ethyl-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine
SMILESCCn1ncc2c(NC3CCCCC3)c(C3=NOC4(CCCC4)C3)c(C(F)(F)F)nc21
InChIInChI=1S/C22H28F3N5O/c1-2-30-20-15(13-26-30)18(27-14-8-4-3-5-9-14)17(19(28-20)22(23,24)25)16-12-21(31-29-16)10-6-7-11-21/h13-14H,2-12H2,1H3,(H,27,28)
InChIKeyYSXYLGQBBLNORQ-UHFFFAOYSA-N
XLogP5.65
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.49
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1ncc2c(NC3CCCCC3)c(C3=NOC4(CCCC4)C3)c(C(F)(F)F)nc21.
What is the InChIKey of 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?
The InChIKey is YSXYLGQBBLNORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O/c1-2-30-20-15(13-26-30)18(27-14-8-4-3-5-9-14)17(19(28-20)22(23,24)25)16-12-21(31-29-16)10-6-7-11-21/h13-14H,2-12H2,1H3,(H,27,28).
What are the key properties of 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?
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 has a molecular weight of 435.49 g/mol, XLogP of 5.65, 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-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-4-amine is sourced from PubChem (CID 45381826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).