3-fluoro-2-[4-(3-methylsulfonylpyrazol-1-yl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

C18H12FN5O3S — CID 126642442

IUPAC3-fluoro-2-[4-(3-methylsulfonylpyrazol-1-yl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESCS(=O)(=O)c1ccn(-c2cc(-c3c(F)cccc3C#N)nc3c2C(=O)NC3)n1
InChIInChI=1S/C18H12FN5O3S/c1-28(26,27)15-5-6-24(23-15)14-7-12(22-13-9-21-18(25)17(13)14)16-10(8-20)3-2-4-11(16)19/h2-7H,9H2,1H3,(H,21,25)
InChIKeyLDIKNRNONJOTIO-UHFFFAOYSA-N
MW397.39 g/mol
LogP1.59
Rot. Bonds3

About 3-fluoro-2-[4-(3-methylsulfonylpyrazol-1-yl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

3-fluoro-2-[4-(3-methylsulfonylpyrazol-1-yl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (PubChem CID 126642442) has the molecular formula C18H12FN5O3S and a molecular weight of 397.39 g/mol. Its IUPAC name is 3-fluoro-2-[4-(3-methylsulfonylpyrazol-1-yl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-2-[4-(3-methylsulfonylpyrazol-1-yl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
PubChem CID126642442
Molecular FormulaC18H12FN5O3S
Molecular Weight397.39 g/mol
Exact Mass397.06
IUPAC Name3-fluoro-2-[4-(3-methylsulfonylpyrazol-1-yl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESCS(=O)(=O)c1ccn(-c2cc(-c3c(F)cccc3C#N)nc3c2C(=O)NC3)n1
InChIInChI=1S/C18H12FN5O3S/c1-28(26,27)15-5-6-24(23-15)14-7-12(22-13-9-21-18(25)17(13)14)16-10(8-20)3-2-4-11(16)19/h2-7H,9H2,1H3,(H,21,25)
InChIKeyLDIKNRNONJOTIO-UHFFFAOYSA-N
XLogP1.59
TPSA117.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-Fluoro-phenyl)-1H-indazole-4-carboxylic acid (6-methanesulfonyl-pyridin-3-ylmethyl)-amide
CID 44469804
1-(4-fluorophenyl)-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[5,4-c]pyridine-4-carboxamide
CID 59278123
1-(4-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[5,4-c]pyridine-4-carboxamide
CID 59278305
N-[1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonamide
CID 126642285
N-[(3R)-1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonamide
CID 126642342
3-Fluoro-2-[5-oxo-4-(3-propan-2-ylpyrazol-1-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642374
2-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
CID 126642381
2-[1-[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-N-ethylacetamide
CID 126642384
3-Fluoro-2-[4-[3-(4-methyl-5-oxo-1,2-dihydropyrrol-3-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642398
3-Fluoro-2-[5-oxo-4-(1-propan-2-ylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642421
2-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]-N-ethylacetamide
CID 126642433
3-Fluoro-2-[5-oxo-4-(1-propan-2-ylpyrazol-3-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642465

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[4-(3-methylsulfonylpyrazol-1-yl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The IUPAC name of 3-fluoro-2-[4-(3-methylsulfonylpyrazol-1-yl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (CID 126642442) is 3-fluoro-2-[4-(3-methylsulfonylpyrazol-1-yl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-2-[4-(3-methylsulfonylpyrazol-1-yl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The canonical SMILES for 3-fluoro-2-[4-(3-methylsulfonylpyrazol-1-yl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is CS(=O)(=O)c1ccn(-c2cc(-c3c(F)cccc3C#N)nc3c2C(=O)NC3)n1.
What is the InChIKey of 3-fluoro-2-[4-(3-methylsulfonylpyrazol-1-yl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The InChIKey is LDIKNRNONJOTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN5O3S/c1-28(26,27)15-5-6-24(23-15)14-7-12(22-13-9-21-18(25)17(13)14)16-10(8-20)3-2-4-11(16)19/h2-7H,9H2,1H3,(H,21,25).
What are the key properties of 3-fluoro-2-[4-(3-methylsulfonylpyrazol-1-yl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
3-fluoro-2-[4-(3-methylsulfonylpyrazol-1-yl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile has a molecular weight of 397.39 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[4-(3-methylsulfonylpyrazol-1-yl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 126642442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).