N-[2-[3-[(3R)-1-[(1R)-cyclohex-3-ene-1-carbonyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide

C21H27N5O2 — CID 92550477

IUPACN-[2-[3-[(3R)-1-[(1R)-cyclohex-3-ene-1-carbonyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide
SMILESCC(=O)NCCn1nc([C@@H]2CCN(C(=O)[C@H]3CC=CCC3)C2)c2cccnc21
InChIInChI=1S/C21H27N5O2/c1-15(27)22-11-13-26-20-18(8-5-10-23-20)19(24-26)17-9-12-25(14-17)21(28)16-6-3-2-4-7-16/h2-3,5,8,10,16-17H,4,6-7,9,11-14H2,1H3,(H,22,27)/t16-,17+/m0/s1
InChIKeyAGQYEJJCMABPNN-DLBZAZTESA-N
MW381.48 g/mol
LogP2.24
Rot. Bonds5

About N-[2-[3-[(3R)-1-[(1R)-cyclohex-3-ene-1-carbonyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide

N-[2-[3-[(3R)-1-[(1R)-cyclohex-3-ene-1-carbonyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide (PubChem CID 92550477) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[2-[3-[(3R)-1-[(1R)-cyclohex-3-ene-1-carbonyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[3-[(3R)-1-[(1R)-cyclohex-3-ene-1-carbonyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide
PubChem CID92550477
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC NameN-[2-[3-[(3R)-1-[(1R)-cyclohex-3-ene-1-carbonyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide
SMILESCC(=O)NCCn1nc([C@@H]2CCN(C(=O)[C@H]3CC=CCC3)C2)c2cccnc21
InChIInChI=1S/C21H27N5O2/c1-15(27)22-11-13-26-20-18(8-5-10-23-20)19(24-26)17-9-12-25(14-17)21(28)16-6-3-2-4-7-16/h2-3,5,8,10,16-17H,4,6-7,9,11-14H2,1H3,(H,22,27)/t16-,17+/m0/s1
InChIKeyAGQYEJJCMABPNN-DLBZAZTESA-N
XLogP2.24
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-[3-[(3R)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide
CID 92550481
N-[2-[3-[1-(cyclobutanecarbonyl)pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide
CID 110242203
N-[2-[3-[(3R)-1-[(1S)-cyclohex-3-ene-1-carbonyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]cyclopropanecarboxamide
CID 125025582
N-[2-[3-[1-(2-methylpropanoyl)pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide
CID 110242183
N-[2-[3-[1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide
CID 110242211
N-[2-[3-[(3R)-1-acetylpyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]cyclohexanecarboxamide
CID 92548855
N-[2-[3-[(3R)-1-(2-pyridin-2-ylacetyl)pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide
CID 92550499
[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-cyclopentylmethanone
CID 92572077
N-[2-[3-[(3R)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide
CID 92550503
N-[2-[3-[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide
CID 110242171
N-[2-[3-[(3R)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide
CID 92550531
N-[2-[3-[(3R)-1-acetylpyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]-3-cyclopentylpropanamide
CID 92548871

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(3R)-1-[(1R)-cyclohex-3-ene-1-carbonyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide?
The IUPAC name of N-[2-[3-[(3R)-1-[(1R)-cyclohex-3-ene-1-carbonyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide (CID 92550477) is N-[2-[3-[(3R)-1-[(1R)-cyclohex-3-ene-1-carbonyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[3-[(3R)-1-[(1R)-cyclohex-3-ene-1-carbonyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[3-[(3R)-1-[(1R)-cyclohex-3-ene-1-carbonyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide is CC(=O)NCCn1nc([C@@H]2CCN(C(=O)[C@H]3CC=CCC3)C2)c2cccnc21.
What is the InChIKey of N-[2-[3-[(3R)-1-[(1R)-cyclohex-3-ene-1-carbonyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide?
The InChIKey is AGQYEJJCMABPNN-DLBZAZTESA-N. The full InChI is InChI=1S/C21H27N5O2/c1-15(27)22-11-13-26-20-18(8-5-10-23-20)19(24-26)17-9-12-25(14-17)21(28)16-6-3-2-4-7-16/h2-3,5,8,10,16-17H,4,6-7,9,11-14H2,1H3,(H,22,27)/t16-,17+/m0/s1.
What are the key properties of N-[2-[3-[(3R)-1-[(1R)-cyclohex-3-ene-1-carbonyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide?
N-[2-[3-[(3R)-1-[(1R)-cyclohex-3-ene-1-carbonyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide has a molecular weight of 381.48 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(3R)-1-[(1R)-cyclohex-3-ene-1-carbonyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]acetamide is sourced from PubChem (CID 92550477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).