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

C27H24N4O3 — CID 136827082

IUPACN-[(4S,5R)-4-(3-methoxyphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
SMILESCOc1cccc([C@H]2c3c(C)nn(-c4ccccc4)c3NC(=O)[C@@H]2NC(=O)c2ccccc2)c1
InChIInChI=1S/C27H24N4O3/c1-17-22-23(19-12-9-15-21(16-19)34-2)24(28-26(32)18-10-5-3-6-11-18)27(33)29-25(22)31(30-17)20-13-7-4-8-14-20/h3-16,23-24H,1-2H3,(H,28,32)(H,29,33)/t23-,24+/m0/s1
InChIKeyXXNQSXFWDINKSE-BJKOFHAPSA-N
MW452.51 g/mol
LogP4.07
Rot. Bonds5

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

N-[(4S,5R)-4-(3-methoxyphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide (PubChem CID 136827082) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is N-[(4S,5R)-4-(3-methoxyphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide.

Molecular Properties

Compound NameN-[(4S,5R)-4-(3-methoxyphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
PubChem CID136827082
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC NameN-[(4S,5R)-4-(3-methoxyphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
SMILESCOc1cccc([C@H]2c3c(C)nn(-c4ccccc4)c3NC(=O)[C@@H]2NC(=O)c2ccccc2)c1
InChIInChI=1S/C27H24N4O3/c1-17-22-23(19-12-9-15-21(16-19)34-2)24(28-26(32)18-10-5-3-6-11-18)27(33)29-25(22)31(30-17)20-13-7-4-8-14-20/h3-16,23-24H,1-2H3,(H,28,32)(H,29,33)/t23-,24+/m0/s1
InChIKeyXXNQSXFWDINKSE-BJKOFHAPSA-N
XLogP4.07
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.07
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,5S)-4-(3-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 135837059
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
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-[(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-[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-(4-ethoxyphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 135926730
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
N-[(4R,5R)-4-(3-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 137084750
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

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5R)-4-(3-methoxyphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide?
The IUPAC name of 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) is N-[(4S,5R)-4-(3-methoxyphenyl)-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,5R)-4-(3-methoxyphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide?
The canonical SMILES for N-[(4S,5R)-4-(3-methoxyphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide is COc1cccc([C@H]2c3c(C)nn(-c4ccccc4)c3NC(=O)[C@@H]2NC(=O)c2ccccc2)c1.
What is the InChIKey of N-[(4S,5R)-4-(3-methoxyphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide?
The InChIKey is XXNQSXFWDINKSE-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-17-22-23(19-12-9-15-21(16-19)34-2)24(28-26(32)18-10-5-3-6-11-18)27(33)29-25(22)31(30-17)20-13-7-4-8-14-20/h3-16,23-24H,1-2H3,(H,28,32)(H,29,33)/t23-,24+/m0/s1.
What are the key properties of N-[(4S,5R)-4-(3-methoxyphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide?
N-[(4S,5R)-4-(3-methoxyphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide has a molecular weight of 452.51 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5R)-4-(3-methoxyphenyl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 136827082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).