N-[(4S,5S)-4-(2-methoxy-5-methylphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide

C28H26N4O3 — CID 136827091

IUPACN-[(4S,5S)-4-(2-methoxy-5-methylphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
SMILESCOc1ccc(C)cc1[C@@H]1c2c(C)nn(-c3ccccc3)c2NC(=O)[C@H]1NC(=O)c1ccccc1
InChIInChI=1S/C28H26N4O3/c1-17-14-15-22(35-3)21(16-17)24-23-18(2)31-32(20-12-8-5-9-13-20)26(23)30-28(34)25(24)29-27(33)19-10-6-4-7-11-19/h4-16,24-25H,1-3H3,(H,29,33)(H,30,34)/t24-,25+/m1/s1
InChIKeyMHYCFSCCMGFHLF-RPBOFIJWSA-N
MW466.54 g/mol
LogP4.38
Rot. Bonds5

About N-[(4S,5S)-4-(2-methoxy-5-methylphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide

N-[(4S,5S)-4-(2-methoxy-5-methylphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide (PubChem CID 136827091) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is N-[(4S,5S)-4-(2-methoxy-5-methylphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide.

Molecular Properties

Compound NameN-[(4S,5S)-4-(2-methoxy-5-methylphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
PubChem CID136827091
Molecular FormulaC28H26N4O3
Molecular Weight466.54 g/mol
Exact Mass466.20
IUPAC NameN-[(4S,5S)-4-(2-methoxy-5-methylphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
SMILESCOc1ccc(C)cc1[C@@H]1c2c(C)nn(-c3ccccc3)c2NC(=O)[C@H]1NC(=O)c1ccccc1
InChIInChI=1S/C28H26N4O3/c1-17-14-15-22(35-3)21(16-17)24-23-18(2)31-32(20-12-8-5-9-13-20)26(23)30-28(34)25(24)29-27(33)19-10-6-4-7-11-19/h4-16,24-25H,1-3H3,(H,29,33)(H,30,34)/t24-,25+/m1/s1
InChIKeyMHYCFSCCMGFHLF-RPBOFIJWSA-N
XLogP4.38
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(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-[(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
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-[(4S,5S)-3-methyl-6-oxo-1,4-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 135926723
N-[(4R,5R)-3-methyl-6-oxo-1,4-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 136827079
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
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
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,5S)-4-(3-fluorophenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 135558049
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

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-4-(2-methoxy-5-methylphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide?
The IUPAC name of N-[(4S,5S)-4-(2-methoxy-5-methylphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide (CID 136827091) is N-[(4S,5S)-4-(2-methoxy-5-methylphenyl)-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-[(4S,5S)-4-(2-methoxy-5-methylphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide?
The canonical SMILES for N-[(4S,5S)-4-(2-methoxy-5-methylphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide is COc1ccc(C)cc1[C@@H]1c2c(C)nn(-c3ccccc3)c2NC(=O)[C@H]1NC(=O)c1ccccc1.
What is the InChIKey of N-[(4S,5S)-4-(2-methoxy-5-methylphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide?
The InChIKey is MHYCFSCCMGFHLF-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H26N4O3/c1-17-14-15-22(35-3)21(16-17)24-23-18(2)31-32(20-12-8-5-9-13-20)26(23)30-28(34)25(24)29-27(33)19-10-6-4-7-11-19/h4-16,24-25H,1-3H3,(H,29,33)(H,30,34)/t24-,25+/m1/s1.
What are the key properties of N-[(4S,5S)-4-(2-methoxy-5-methylphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide?
N-[(4S,5S)-4-(2-methoxy-5-methylphenyl)-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 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5S)-4-(2-methoxy-5-methylphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 136827091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).