2-[2-(3-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide

C26H28N4O2 — CID 95072007

IUPAC2-[2-(3-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
SMILESCCc1cccc(-n2c(=O)c3cccnc3n2CC(=O)N[C@H](C)CCc2ccccc2)c1
InChIInChI=1S/C26H28N4O2/c1-3-20-11-7-12-22(17-20)30-26(32)23-13-8-16-27-25(23)29(30)18-24(31)28-19(2)14-15-21-9-5-4-6-10-21/h4-13,16-17,19H,3,14-15,18H2,1-2H3,(H,28,31)/t19-/m1/s1
InChIKeyQMXROCPFFYZJFF-LJQANCHMSA-N
MW428.54 g/mol
LogP3.89
Rot. Bonds8

About 2-[2-(3-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide

2-[2-(3-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide (PubChem CID 95072007) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 2-[2-(3-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[2-(3-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
PubChem CID95072007
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name2-[2-(3-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
SMILESCCc1cccc(-n2c(=O)c3cccnc3n2CC(=O)N[C@H](C)CCc2ccccc2)c1
InChIInChI=1S/C26H28N4O2/c1-3-20-11-7-12-22(17-20)30-26(32)23-13-8-16-27-25(23)29(30)18-24(31)28-19(2)14-15-21-9-5-4-6-10-21/h4-13,16-17,19H,3,14-15,18H2,1-2H3,(H,28,31)/t19-/m1/s1
InChIKeyQMXROCPFFYZJFF-LJQANCHMSA-N
XLogP3.89
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-ethoxyphenyl)-2-[2-(3-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 53083353
N-(3-acetylphenyl)-2-[2-(3-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 53083463
2-(4-ethyl-2,3-dioxopyrido[2,3-b]pyrazin-1-yl)-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 93060405
2-[2-(3,4-dimethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-(3-phenylpropyl)acetamide
CID 22424468
2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 18147602
2-(4-methyl-2,3-dioxopyrido[2,3-b]pyrazin-1-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 53001038
2-(4-benzyl-2,3-dioxopyrido[2,3-b]pyrazin-1-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 53001145
2-(2-ethyl-4-oxoquinazolin-3-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 51981540
1-ethyl-2-oxo-N-[(2R)-4-phenylbutan-2-yl]-1,8-naphthyridine-3-carboxamide
CID 7619828
N-[(4-chlorophenyl)methyl]-2-[2-(4-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 53083444
2-[2-(4-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 53083403
2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 7450507

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-[2-(3-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide (CID 95072007) is 2-[2-(3-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[2-(3-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-[2-(3-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide is CCc1cccc(-n2c(=O)c3cccnc3n2CC(=O)N[C@H](C)CCc2ccccc2)c1.
What is the InChIKey of 2-[2-(3-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?
The InChIKey is QMXROCPFFYZJFF-LJQANCHMSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-3-20-11-7-12-22(17-20)30-26(32)23-13-8-16-27-25(23)29(30)18-24(31)28-19(2)14-15-21-9-5-4-6-10-21/h4-13,16-17,19H,3,14-15,18H2,1-2H3,(H,28,31)/t19-/m1/s1.
What are the key properties of 2-[2-(3-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?
2-[2-(3-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide has a molecular weight of 428.54 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-ethylphenyl)-3-oxopyrazolo[3,4-b]pyridin-1-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 95072007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).