N-[4-(3-fluoro-4-methylsulfanylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide

C23H23FN4O2S — CID 137084757

IUPACN-[4-(3-fluoro-4-methylsulfanylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
SMILESCSc1ccc(C2c3c(C)nn(C)c3NC(=O)C2NC(=O)c2cccc(C)c2)cc1F
InChIInChI=1S/C23H23FN4O2S/c1-12-6-5-7-15(10-12)22(29)25-20-19(14-8-9-17(31-4)16(24)11-14)18-13(2)27-28(3)21(18)26-23(20)30/h5-11,19-20H,1-4H3,(H,25,29)(H,26,30)
InChIKeyICAOOTLQRVABLI-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.78
Rot. Bonds4

About N-[4-(3-fluoro-4-methylsulfanylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide

N-[4-(3-fluoro-4-methylsulfanylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide (PubChem CID 137084757) has the molecular formula C23H23FN4O2S and a molecular weight of 438.53 g/mol. Its IUPAC name is N-[4-(3-fluoro-4-methylsulfanylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[4-(3-fluoro-4-methylsulfanylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
PubChem CID137084757
Molecular FormulaC23H23FN4O2S
Molecular Weight438.53 g/mol
Exact Mass438.15
IUPAC NameN-[4-(3-fluoro-4-methylsulfanylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
SMILESCSc1ccc(C2c3c(C)nn(C)c3NC(=O)C2NC(=O)c2cccc(C)c2)cc1F
InChIInChI=1S/C23H23FN4O2S/c1-12-6-5-7-15(10-12)22(29)25-20-19(14-8-9-17(31-4)16(24)11-14)18-13(2)27-28(3)21(18)26-23(20)30/h5-11,19-20H,1-4H3,(H,25,29)(H,26,30)
InChIKeyICAOOTLQRVABLI-UHFFFAOYSA-N
XLogP3.78
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4S,5R)-4-(4-chlorophenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 137269164
N-[(4R,5S)-1,3-dimethyl-6-oxo-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 135558219
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
N-[(4S,5S)-4-(4-ethoxy-3-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 137084704
N-[(4S,5S)-1,4-bis(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 167242094
N-[(4R,5S)-4-(3,4-difluorophenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3,4-dimethoxybenzamide
CID 135558221
N-[(4S,5S)-1,3-dimethyl-6-oxo-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide
CID 135689509
N-[(4S,5R)-1-cyclohexyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 167242427
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
3,4-dimethoxy-N-[(4S,5R)-4-(3-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]benzamide;N-[(4S,5R)-4-(4-ethoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;N-[(4S,5R)-4-(3-fluoro-4-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3,4-dimethoxybenzamide;N-[(4S,5R)-4-(3-methoxy-4-propoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 160580107
N-[(4R,5S)-4-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 135558096
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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-fluoro-4-methylsulfanylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?
The IUPAC name of N-[4-(3-fluoro-4-methylsulfanylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide (CID 137084757) is N-[4-(3-fluoro-4-methylsulfanylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide.
What is the SMILES notation for N-[4-(3-fluoro-4-methylsulfanylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?
The canonical SMILES for N-[4-(3-fluoro-4-methylsulfanylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide is CSc1ccc(C2c3c(C)nn(C)c3NC(=O)C2NC(=O)c2cccc(C)c2)cc1F.
What is the InChIKey of N-[4-(3-fluoro-4-methylsulfanylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?
The InChIKey is ICAOOTLQRVABLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2S/c1-12-6-5-7-15(10-12)22(29)25-20-19(14-8-9-17(31-4)16(24)11-14)18-13(2)27-28(3)21(18)26-23(20)30/h5-11,19-20H,1-4H3,(H,25,29)(H,26,30).
What are the key properties of N-[4-(3-fluoro-4-methylsulfanylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?
N-[4-(3-fluoro-4-methylsulfanylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide has a molecular weight of 438.53 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-fluoro-4-methylsulfanylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide is sourced from PubChem (CID 137084757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).