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

C24H29F3N5O3- — CID 152764212

IUPAC3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate
SMILESCCn1ncc2c(NC3CCCCC3)c(C3=NOC4(CCC(C(=O)[O-])CC4)C3)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/h13-15H,2-12H2,1H3,(H,29,30)(H,33,34)/p-1
InChIKeySACUDBMIWDGRIM-UHFFFAOYSA-M
MW492.52 g/mol
LogP4.02
Rot. Bonds5

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

3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate (PubChem CID 152764212) has the molecular formula C24H29F3N5O3- and a molecular weight of 492.52 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-2-ene-8-carboxylate.

Molecular Properties

Compound Name3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate
PubChem CID152764212
Molecular FormulaC24H29F3N5O3-
Molecular Weight492.52 g/mol
Exact Mass492.22
IUPAC Name3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate
SMILESCCn1ncc2c(NC3CCCCC3)c(C3=NOC4(CCC(C(=O)[O-])CC4)C3)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/h13-15H,2-12H2,1H3,(H,29,30)(H,33,34)/p-1
InChIKeySACUDBMIWDGRIM-UHFFFAOYSA-M
XLogP4.02
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate 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-2-ene-8-carboxylate?
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-2-ene-8-carboxylate (CID 152764212) is 3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate.
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-2-ene-8-carboxylate?
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-2-ene-8-carboxylate is CCn1ncc2c(NC3CCCCC3)c(C3=NOC4(CCC(C(=O)[O-])CC4)C3)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-2-ene-8-carboxylate?
The InChIKey is SACUDBMIWDGRIM-UHFFFAOYSA-M. 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/h13-15H,2-12H2,1H3,(H,29,30)(H,33,34)/p-1.
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-2-ene-8-carboxylate?
3-[4-(cyclohexylamino)-1-ethyl-6-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate has a molecular weight of 492.52 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-2-ene-8-carboxylate is sourced from PubChem (CID 152764212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).