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

C22H15FN6O2 — CID 126642398

IUPAC3-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
SMILESCC1=C(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)CNC1=O
InChIInChI=1S/C22H15FN6O2/c1-11-13(9-25-21(11)30)15-5-6-29(28-15)18-7-16(27-17-10-26-22(31)20(17)18)19-12(8-24)3-2-4-14(19)23/h2-7H,9-10H2,1H3,(H,25,30)(H,26,31)
InChIKeyHQUWKDVLSKOHSY-UHFFFAOYSA-N
MW414.40 g/mol
LogP2.09
Rot. Bonds3

About 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

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 (PubChem CID 126642398) has the molecular formula C22H15FN6O2 and a molecular weight of 414.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID126642398
Molecular FormulaC22H15FN6O2
Molecular Weight414.40 g/mol
Exact Mass414.12
IUPAC Name3-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
SMILESCC1=C(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)CNC1=O
InChIInChI=1S/C22H15FN6O2/c1-11-13(9-25-21(11)30)15-5-6-29(28-15)18-7-16(27-17-10-26-22(31)20(17)18)19-12(8-24)3-2-4-14(19)23/h2-7H,9-10H2,1H3,(H,25,30)(H,26,31)
InChIKeyHQUWKDVLSKOHSY-UHFFFAOYSA-N
XLogP2.09
TPSA112.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)CNC1=O.
What is the InChIKey of 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?
The InChIKey is HQUWKDVLSKOHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN6O2/c1-11-13(9-25-21(11)30)15-5-6-29(28-15)18-7-16(27-17-10-26-22(31)20(17)18)19-12(8-24)3-2-4-14(19)23/h2-7H,9-10H2,1H3,(H,25,30)(H,26,31).
What are the key properties of 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?
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 has a molecular weight of 414.40 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126642398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).