3-[[5-(2-cyano-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid

C21H24N6O3 — CID 91347065

IUPAC3-[[5-(2-cyano-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid
SMILESCCn1nc(C)c2c(NC3CC(C(=O)O)C3)c(C3=CC4(CC(C#N)C4)ON3)cnc21
InChIInChI=1S/C21H24N6O3/c1-3-27-19-17(11(2)25-27)18(24-14-4-13(5-14)20(28)29)15(10-23-19)16-8-21(30-26-16)6-12(7-21)9-22/h8,10,12-14,26H,3-7H2,1-2H3,(H,23,24)(H,28,29)
InChIKeySZWJHHAFMMJMIT-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.58
Rot. Bonds5

About 3-[[5-(2-cyano-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid

3-[[5-(2-cyano-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid (PubChem CID 91347065) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 3-[[5-(2-cyano-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[5-(2-cyano-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid
PubChem CID91347065
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name3-[[5-(2-cyano-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid
SMILESCCn1nc(C)c2c(NC3CC(C(=O)O)C3)c(C3=CC4(CC(C#N)C4)ON3)cnc21
InChIInChI=1S/C21H24N6O3/c1-3-27-19-17(11(2)25-27)18(24-14-4-13(5-14)20(28)29)15(10-23-19)16-8-21(30-26-16)6-12(7-21)9-22/h8,10,12-14,26H,3-7H2,1-2H3,(H,23,24)(H,28,29)
InChIKeySZWJHHAFMMJMIT-UHFFFAOYSA-N
XLogP2.58
TPSA125.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[5-(2-cyano-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[5-(2-cyano-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid
CID 91465199
3-[4-[(4-carboxycyclohexyl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene-8-carboxylic acid
CID 123883351
4-[[1-ethyl-3-methyl-5-(5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 90869913
3-[[1-ethyl-5-[2-(propanoylamino)-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid
CID 91032237
3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-3-en-8-ol
CID 91577933
2-[3-[1-ethyl-3-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-[2-(methylamino)-2-oxoethyl]-2H-1,2-oxazol-5-yl]-N-methylacetamide
CID 123808585
2-[5-(2-amino-2-oxoethyl)-3-[4-[(1,1-dioxothian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-2H-1,2-oxazol-5-yl]acetamide
CID 123240745
4-[[1-ethyl-5-(2-hydroxy-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)-3-methylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 66732932
N-cyclopropyl-1,3-dimethyl-5-(1-oxa-2-azaspiro[4.5]dec-3-en-3-yl)pyrazolo[3,4-b]pyridin-4-amine
CID 90818486
3-[4-[(1,1-dihydroxythian-4-yl)amino]-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-5-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylic acid
CID 66733317
4-[[1-ethyl-3-methyl-5-[8-(methylcarbamoyl)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 66732820
N-cyclopentyl-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)-1,3-dimethylpyrazolo[3,4-b]pyridin-4-amine
CID 90854290

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-cyano-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[5-(2-cyano-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid (CID 91347065) is 3-[[5-(2-cyano-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[5-(2-cyano-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[5-(2-cyano-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid is CCn1nc(C)c2c(NC3CC(C(=O)O)C3)c(C3=CC4(CC(C#N)C4)ON3)cnc21.
What is the InChIKey of 3-[[5-(2-cyano-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is SZWJHHAFMMJMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-3-27-19-17(11(2)25-27)18(24-14-4-13(5-14)20(28)29)15(10-23-19)16-8-21(30-26-16)6-12(7-21)9-22/h8,10,12-14,26H,3-7H2,1-2H3,(H,23,24)(H,28,29).
What are the key properties of 3-[[5-(2-cyano-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid?
3-[[5-(2-cyano-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 408.46 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-cyano-5-oxa-6-azaspiro[3.4]oct-7-en-7-yl)-1-ethyl-3-methylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 91347065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).