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

C21H16FN5O2 — CID 126642304

IUPAC3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(-n2ccc(C3CCCO3)n2)c2c(n1)CNC2=O
InChIInChI=1S/C21H16FN5O2/c22-13-4-1-3-12(10-23)19(13)15-9-17(20-16(25-15)11-24-21(20)28)27-7-6-14(26-27)18-5-2-8-29-18/h1,3-4,6-7,9,18H,2,5,8,11H2,(H,24,28)
InChIKeyYFGIPSQOSCNVOV-UHFFFAOYSA-N
MW389.39 g/mol
LogP3.04
Rot. Bonds3

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

3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (PubChem CID 126642304) has the molecular formula C21H16FN5O2 and a molecular weight of 389.39 g/mol. Its IUPAC name is 3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
PubChem CID126642304
Molecular FormulaC21H16FN5O2
Molecular Weight389.39 g/mol
Exact Mass389.13
IUPAC Name3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(-n2ccc(C3CCCO3)n2)c2c(n1)CNC2=O
InChIInChI=1S/C21H16FN5O2/c22-13-4-1-3-12(10-23)19(13)15-9-17(20-16(25-15)11-24-21(20)28)27-7-6-14(26-27)18-5-2-8-29-18/h1,3-4,6-7,9,18H,2,5,8,11H2,(H,24,28)
InChIKeyYFGIPSQOSCNVOV-UHFFFAOYSA-N
XLogP3.04
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The IUPAC name of 3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (CID 126642304) is 3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The canonical SMILES for 3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is N#Cc1cccc(F)c1-c1cc(-n2ccc(C3CCCO3)n2)c2c(n1)CNC2=O.
What is the InChIKey of 3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The InChIKey is YFGIPSQOSCNVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O2/c22-13-4-1-3-12(10-23)19(13)15-9-17(20-16(25-15)11-24-21(20)28)27-7-6-14(26-27)18-5-2-8-29-18/h1,3-4,6-7,9,18H,2,5,8,11H2,(H,24,28).
What are the key properties of 3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile has a molecular weight of 389.39 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[5-oxo-4-[3-(oxolan-2-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 126642304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).