1-(4-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide

C21H21FN4O3S — CID 57407215

IUPAC1-(4-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)N2CCCc3c2cnn3-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H21FN4O3S/c1-30(28,29)18-10-4-15(5-11-18)13-23-21(27)25-12-2-3-19-20(25)14-24-26(19)17-8-6-16(22)7-9-17/h4-11,14H,2-3,12-13H2,1H3,(H,23,27)
InChIKeyJPIJNHPARKRTNT-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.08
Rot. Bonds4

About 1-(4-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide

1-(4-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide (PubChem CID 57407215) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide
PubChem CID57407215
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC Name1-(4-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)N2CCCc3c2cnn3-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H21FN4O3S/c1-30(28,29)18-10-4-15(5-11-18)13-23-21(27)25-12-2-3-19-20(25)14-24-26(19)17-8-6-16(22)7-9-17/h4-11,14H,2-3,12-13H2,1H3,(H,23,27)
InChIKeyJPIJNHPARKRTNT-UHFFFAOYSA-N
XLogP3.08
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(4-Methanesulfonyl-phenyl)-5-phenyl-1H-pyrazol-3-ylmethyl]-3-phenyl-urea
CID 52951487
1-[1-(4-Methanesulfonyl-phenyl)-5-phenyl-1H-pyrazol-3-ylmethyl]-3-(4-trifluoromethyl-phenyl)-urea
CID 52951489
1-[1-(4-Methanesulfonyl-phenyl)-5-phenyl-1H-pyrazol-3-ylmethyl]-3-(3-trifluoromethyl-phenyl)-urea
CID 52951612
N-[[4-(benzenesulfonyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide
CID 66609666
N-[[4-(1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 71727930
3-(4-{[2-fluoro-4-(1H-pyrazol-1-yl)benzene]sulfonyl}phenyl)-1-(pyridin-3-ylmethyl)urea
CID 66610305
1-(3-fluorophenyl)-N-(1-methylsulfonylazetidin-3-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxamide
CID 164616441
1-(3-fluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxamide
CID 164622205
4-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]-N-phenylpiperidine-1-carboxamide
CID 73346169
3-[4-(1-methyl-1H-indazole-6-sulfonyl)phenyl]-1-(pyridin-3-ylmethyl)urea
CID 66614234
1-(4-Fluorophenyl)-3-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]urea
CID 155805671
3-(4-{[3-fluoro-4-(1H-pyrazol-1-yl)benzene]sulfonyl}phenyl)-1-(pyridin-3-ylmethyl)urea
CID 66614230

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide (CID 57407215) is 1-(4-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide is CS(=O)(=O)c1ccc(CNC(=O)N2CCCc3c2cnn3-c2ccc(F)cc2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide?
The InChIKey is JPIJNHPARKRTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c1-30(28,29)18-10-4-15(5-11-18)13-23-21(27)25-12-2-3-19-20(25)14-24-26(19)17-8-6-16(22)7-9-17/h4-11,14H,2-3,12-13H2,1H3,(H,23,27).
What are the key properties of 1-(4-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide?
1-(4-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide is sourced from PubChem (CID 57407215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).