3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylic acid

C24H30F3N5O3 — CID 123179462

IUPAC3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylic acid
SMILESCCn1ncc2c(NC3CCCCC3)c(C3=CC4(CCC(C(=O)O)CC4)ON3)c(C(F)(F)F)nc21
InChIInChI=1S/C24H30F3N5O3/c1-2-32-21-16(13-28-32)19(29-15-6-4-3-5-7-15)18(20(30-21)24(25,26)27)17-12-23(35-31-17)10-8-14(9-11-23)22(33)34/h12-15,31H,2-11H2,1H3,(H,29,30)(H,33,34)
InChIKeyGBJKZDDQPQDYOY-UHFFFAOYSA-N
MW493.53 g/mol
LogP5.10
Rot. Bonds5

About 3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylic acid

3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylic acid (PubChem CID 123179462) has the molecular formula C24H30F3N5O3 and a molecular weight of 493.53 g/mol. Its IUPAC name is 3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylic acid.

Molecular Properties

Compound Name3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylic acid
PubChem CID123179462
Molecular FormulaC24H30F3N5O3
Molecular Weight493.53 g/mol
Exact Mass493.23
IUPAC Name3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylic acid
SMILESCCn1ncc2c(NC3CCCCC3)c(C3=CC4(CCC(C(=O)O)CC4)ON3)c(C(F)(F)F)nc21
InChIInChI=1S/C24H30F3N5O3/c1-2-32-21-16(13-28-32)19(29-15-6-4-3-5-7-15)18(20(30-21)24(25,26)27)17-12-23(35-31-17)10-8-14(9-11-23)22(33)34/h12-15,31H,2-11H2,1H3,(H,29,30)(H,33,34)
InChIKeyGBJKZDDQPQDYOY-UHFFFAOYSA-N
XLogP5.10
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylic acid?
The IUPAC name of 3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylic acid (CID 123179462) is 3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylic acid.
What is the SMILES notation for 3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylic acid?
The canonical SMILES for 3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylic acid is CCn1ncc2c(NC3CCCCC3)c(C3=CC4(CCC(C(=O)O)CC4)ON3)c(C(F)(F)F)nc21.
What is the InChIKey of 3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylic acid?
The InChIKey is GBJKZDDQPQDYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N5O3/c1-2-32-21-16(13-28-32)19(29-15-6-4-3-5-7-15)18(20(30-21)24(25,26)27)17-12-23(35-31-17)10-8-14(9-11-23)22(33)34/h12-15,31H,2-11H2,1H3,(H,29,30)(H,33,34).
What are the key properties of 3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylic acid?
3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylic acid has a molecular weight of 493.53 g/mol, XLogP of 5.10, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylic acid is sourced from PubChem (CID 123179462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).