1-(4-fluorophenyl)-5-methyl-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide

C21H22FN5O3S — CID 57405259

IUPAC1-(4-fluorophenyl)-5-methyl-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide
SMILESCC1CCc2c(cnn2-c2ccc(F)cc2)N1C(=O)NCc1ccnc(S(C)(=O)=O)c1
InChIInChI=1S/C21H22FN5O3S/c1-14-3-8-18-19(13-25-27(18)17-6-4-16(22)5-7-17)26(14)21(28)24-12-15-9-10-23-20(11-15)31(2,29)30/h4-7,9-11,13-14H,3,8,12H2,1-2H3,(H,24,28)
InChIKeyRBXIQZOMXLUSKJ-UHFFFAOYSA-N
MW443.50 g/mol
LogP2.86
Rot. Bonds4

About 1-(4-fluorophenyl)-5-methyl-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide

1-(4-fluorophenyl)-5-methyl-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide (PubChem CID 57405259) has the molecular formula C21H22FN5O3S and a molecular weight of 443.50 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-methyl-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-methyl-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide
PubChem CID57405259
Molecular FormulaC21H22FN5O3S
Molecular Weight443.50 g/mol
Exact Mass443.14
IUPAC Name1-(4-fluorophenyl)-5-methyl-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide
SMILESCC1CCc2c(cnn2-c2ccc(F)cc2)N1C(=O)NCc1ccnc(S(C)(=O)=O)c1
InChIInChI=1S/C21H22FN5O3S/c1-14-3-8-18-19(13-25-27(18)17-6-4-16(22)5-7-17)26(14)21(28)24-12-15-9-10-23-20(11-15)31(2,29)30/h4-7,9-11,13-14H,3,8,12H2,1-2H3,(H,24,28)
InChIKeyRBXIQZOMXLUSKJ-UHFFFAOYSA-N
XLogP2.86
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-Benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]urea
CID 10529496
1-Benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]urea
CID 10601589
1-Benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]urea
CID 10649150
1-Benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]urea
CID 10791615
3-(4-{[2-fluoro-4-(1H-pyrazol-1-yl)benzene]sulfonyl}phenyl)-1-(pyridin-3-ylmethyl)urea
CID 66610305
N-[[5-(1-ethylpyrazol-4-yl)sulfonyl-2-pyridinyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 71726498
N-[[5-(1-propan-2-ylpyrazol-4-yl)sulfonyl-2-pyridinyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 71726624
1-[3-(6-ethylsulfonyl-3-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea
CID 92044685
N-[[5-(1-propylpyrazol-4-yl)sulfonyl-2-pyridinyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 118160954
N-[[5-(3,5-difluorophenyl)sulfonyl-2-pyridinyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 118193537
N-[[5-(1-methylpyrazol-4-yl)sulfonyl-2-pyridinyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 118193546
N-[[5-(3-fluorophenyl)sulfonyl-2-pyridinyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 118193547

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-methyl-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-5-methyl-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide (CID 57405259) is 1-(4-fluorophenyl)-5-methyl-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-5-methyl-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-5-methyl-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide is CC1CCc2c(cnn2-c2ccc(F)cc2)N1C(=O)NCc1ccnc(S(C)(=O)=O)c1.
What is the InChIKey of 1-(4-fluorophenyl)-5-methyl-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide?
The InChIKey is RBXIQZOMXLUSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3S/c1-14-3-8-18-19(13-25-27(18)17-6-4-16(22)5-7-17)26(14)21(28)24-12-15-9-10-23-20(11-15)31(2,29)30/h4-7,9-11,13-14H,3,8,12H2,1-2H3,(H,24,28).
What are the key properties of 1-(4-fluorophenyl)-5-methyl-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide?
1-(4-fluorophenyl)-5-methyl-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide has a molecular weight of 443.50 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-methyl-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide is sourced from PubChem (CID 57405259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).