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

C20H16FN5O — CID 126642421

IUPAC3-fluoro-2-[5-oxo-4-(1-propan-2-ylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESCC(C)n1cc(-c2cc(-c3c(F)cccc3C#N)nc3c2C(=O)NC3)cn1
InChIInChI=1S/C20H16FN5O/c1-11(2)26-10-13(8-24-26)14-6-16(25-17-9-23-20(27)19(14)17)18-12(7-22)4-3-5-15(18)21/h3-6,8,10-11H,9H2,1-2H3,(H,23,27)
InChIKeyJQDNAJNGGQUNCF-UHFFFAOYSA-N
MW361.38 g/mol
LogP3.45
Rot. Bonds3

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

3-fluoro-2-[5-oxo-4-(1-propan-2-ylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (PubChem CID 126642421) has the molecular formula C20H16FN5O and a molecular weight of 361.38 g/mol. Its IUPAC name is 3-fluoro-2-[5-oxo-4-(1-propan-2-ylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-2-[5-oxo-4-(1-propan-2-ylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
PubChem CID126642421
Molecular FormulaC20H16FN5O
Molecular Weight361.38 g/mol
Exact Mass361.13
IUPAC Name3-fluoro-2-[5-oxo-4-(1-propan-2-ylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESCC(C)n1cc(-c2cc(-c3c(F)cccc3C#N)nc3c2C(=O)NC3)cn1
InChIInChI=1S/C20H16FN5O/c1-11(2)26-10-13(8-24-26)14-6-16(25-17-9-23-20(27)19(14)17)18-12(7-22)4-3-5-15(18)21/h3-6,8,10-11H,9H2,1-2H3,(H,23,27)
InChIKeyJQDNAJNGGQUNCF-UHFFFAOYSA-N
XLogP3.45
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[5-oxo-4-(1-propan-2-ylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The IUPAC name of 3-fluoro-2-[5-oxo-4-(1-propan-2-ylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (CID 126642421) is 3-fluoro-2-[5-oxo-4-(1-propan-2-ylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-2-[5-oxo-4-(1-propan-2-ylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The canonical SMILES for 3-fluoro-2-[5-oxo-4-(1-propan-2-ylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is CC(C)n1cc(-c2cc(-c3c(F)cccc3C#N)nc3c2C(=O)NC3)cn1.
What is the InChIKey of 3-fluoro-2-[5-oxo-4-(1-propan-2-ylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The InChIKey is JQDNAJNGGQUNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O/c1-11(2)26-10-13(8-24-26)14-6-16(25-17-9-23-20(27)19(14)17)18-12(7-22)4-3-5-15(18)21/h3-6,8,10-11H,9H2,1-2H3,(H,23,27).
What are the key properties of 3-fluoro-2-[5-oxo-4-(1-propan-2-ylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
3-fluoro-2-[5-oxo-4-(1-propan-2-ylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile has a molecular weight of 361.38 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[5-oxo-4-(1-propan-2-ylpyrazol-4-yl)-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 126642421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).