N-[(4R,5S)-4-(4-ethoxyphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide

C28H26N4O3 — CID 135926730

IUPACN-[(4R,5S)-4-(4-ethoxyphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
SMILESCCOc1ccc([C@@H]2c3c(C)nn(-c4ccccc4)c3NC(=O)[C@H]2NC(=O)c2ccccc2)cc1
InChIInChI=1S/C28H26N4O3/c1-3-35-22-16-14-19(15-17-22)24-23-18(2)31-32(21-12-8-5-9-13-21)26(23)30-28(34)25(24)29-27(33)20-10-6-4-7-11-20/h4-17,24-25H,3H2,1-2H3,(H,29,33)(H,30,34)/t24-,25+/m1/s1
InChIKeyKXXVCXJJHOFEBK-RPBOFIJWSA-N
MW466.54 g/mol
LogP4.46
Rot. Bonds6

About N-[(4R,5S)-4-(4-ethoxyphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide

N-[(4R,5S)-4-(4-ethoxyphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide (PubChem CID 135926730) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is N-[(4R,5S)-4-(4-ethoxyphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide.

Molecular Properties

Compound NameN-[(4R,5S)-4-(4-ethoxyphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
PubChem CID135926730
Molecular FormulaC28H26N4O3
Molecular Weight466.54 g/mol
Exact Mass466.20
IUPAC NameN-[(4R,5S)-4-(4-ethoxyphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
SMILESCCOc1ccc([C@@H]2c3c(C)nn(-c4ccccc4)c3NC(=O)[C@H]2NC(=O)c2ccccc2)cc1
InChIInChI=1S/C28H26N4O3/c1-3-35-22-16-14-19(15-17-22)24-23-18(2)31-32(21-12-8-5-9-13-21)26(23)30-28(34)25(24)29-27(33)20-10-6-4-7-11-20/h4-17,24-25H,3H2,1-2H3,(H,29,33)(H,30,34)/t24-,25+/m1/s1
InChIKeyKXXVCXJJHOFEBK-RPBOFIJWSA-N
XLogP4.46
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4S,5S)-3-methyl-6-oxo-1,4-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 135926723
N-[(4S,5R)-3-methyl-6-oxo-1,4-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 136827078
N-[(4R,5R)-3-methyl-6-oxo-1,4-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 136827079
N-[4-(4-bromophenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 135750287
N-[(4R,5R)-3-methyl-1-(4-methylphenyl)-6-oxo-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 135926740
N-[(4R,5R)-4-(3,5-dimethoxyphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 135926738
N-[(4S,5R)-4-(3-methoxyphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 136827082
3-methyl-N-[(4R,5S)-3-methyl-4-(4-methylphenyl)-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 135558048
3-methyl-N-[(4S,5S)-3-methyl-6-oxo-1,4-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 155541465
3-methyl-N-[(4S,5R)-3-methyl-6-oxo-1-phenyl-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 164940398
3-fluoro-N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-5-methylbenzamide
CID 167242199
N-[4-(3,4-difluorophenyl)-3-methyl-1-(4-methylphenyl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 167975398

Frequently Asked Questions

What is the IUPAC name of N-[(4R,5S)-4-(4-ethoxyphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide?
The IUPAC name of N-[(4R,5S)-4-(4-ethoxyphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide (CID 135926730) is N-[(4R,5S)-4-(4-ethoxyphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide.
What is the SMILES notation for N-[(4R,5S)-4-(4-ethoxyphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide?
The canonical SMILES for N-[(4R,5S)-4-(4-ethoxyphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide is CCOc1ccc([C@@H]2c3c(C)nn(-c4ccccc4)c3NC(=O)[C@H]2NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(4R,5S)-4-(4-ethoxyphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide?
The InChIKey is KXXVCXJJHOFEBK-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H26N4O3/c1-3-35-22-16-14-19(15-17-22)24-23-18(2)31-32(21-12-8-5-9-13-21)26(23)30-28(34)25(24)29-27(33)20-10-6-4-7-11-20/h4-17,24-25H,3H2,1-2H3,(H,29,33)(H,30,34)/t24-,25+/m1/s1.
What are the key properties of N-[(4R,5S)-4-(4-ethoxyphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide?
N-[(4R,5S)-4-(4-ethoxyphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide has a molecular weight of 466.54 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,5S)-4-(4-ethoxyphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 135926730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).