ethyl 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

C26H34F3N5O3 — CID 45382008

IUPACethyl 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
SMILESCCOC(=O)C1CCC2(CC1)CC(c1c(C(F)(F)F)nc3c(cnn3CC)c1NC1CCCCC1)=NO2
InChIInChI=1S/C26H34F3N5O3/c1-3-34-23-18(15-30-34)21(31-17-8-6-5-7-9-17)20(22(32-23)26(27,28)29)19-14-25(37-33-19)12-10-16(11-13-25)24(35)36-4-2/h15-17H,3-14H2,1-2H3,(H,31,32)
InChIKeyDNZCTAUJCBCXGB-UHFFFAOYSA-N
MW521.58 g/mol
LogP5.83
Rot. Bonds6

About ethyl 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

ethyl 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 45382008) has the molecular formula C26H34F3N5O3 and a molecular weight of 521.58 g/mol. Its IUPAC name is ethyl 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 Nameethyl 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 CID45382008
Molecular FormulaC26H34F3N5O3
Molecular Weight521.58 g/mol
Exact Mass521.26
IUPAC Nameethyl 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
SMILESCCOC(=O)C1CCC2(CC1)CC(c1c(C(F)(F)F)nc3c(cnn3CC)c1NC1CCCCC1)=NO2
InChIInChI=1S/C26H34F3N5O3/c1-3-34-23-18(15-30-34)21(31-17-8-6-5-7-9-17)20(22(32-23)26(27,28)29)19-14-25(37-33-19)12-10-16(11-13-25)24(35)36-4-2/h15-17H,3-14H2,1-2H3,(H,31,32)
InChIKeyDNZCTAUJCBCXGB-UHFFFAOYSA-N
XLogP5.83
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.58
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 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 ethyl 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 ethyl 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 45382008) is ethyl 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 ethyl 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 ethyl 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 CCOC(=O)C1CCC2(CC1)CC(c1c(C(F)(F)F)nc3c(cnn3CC)c1NC1CCCCC1)=NO2.
What is the InChIKey of ethyl 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 DNZCTAUJCBCXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N5O3/c1-3-34-23-18(15-30-34)21(31-17-8-6-5-7-9-17)20(22(32-23)26(27,28)29)19-14-25(37-33-19)12-10-16(11-13-25)24(35)36-4-2/h15-17H,3-14H2,1-2H3,(H,31,32).
What are the key properties of ethyl 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?
ethyl 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 521.58 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 45382008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).