5-fluoro-2-[[3-(4-methoxyphenyl)-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile

C27H21FN4O2 — CID 146012451

About 5-fluoro-2-[[3-(4-methoxyphenyl)-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile

5-fluoro-2-[[3-(4-methoxyphenyl)-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile (PubChem CID 146012451) has the molecular formula C27H21FN4O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is 5-fluoro-2-[[3-(4-methoxyphenyl)-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 5-fluoro-2-[[3-(4-methoxyphenyl)-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile
• PubChem CID: 146012451
• Molecular Formula: C27H21FN4O2
• Molecular Weight: 452.49 g/mol
• Exact Mass: 452.16
• IUPAC Name: 5-fluoro-2-[[3-(4-methoxyphenyl)-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile
• SMILES: COc1ccc(-c2c3c(n(Cc4ccc(F)cc4C#N)c2-c2ccncc2)CCNC3=O)cc1
• InChI: InChI=1S/C27H21FN4O2/c1-34-22-6-3-17(4-7-22)24-25-23(10-13-31-27(25)33)32(26(24)18-8-11-30-12-9-18)16-19-2-5-21(28)14-20(19)15-29/h2-9,11-12,14H,10,13,16H2,1H3,(H,31,33)
• InChIKey: AEEUXHHIAXMPHB-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 79.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.49
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[3-(4-methoxyphenyl)-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile?

The IUPAC name of 5-fluoro-2-[[3-(4-methoxyphenyl)-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile (CID 146012451) is 5-fluoro-2-[[3-(4-methoxyphenyl)-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile.

What is the SMILES notation for 5-fluoro-2-[[3-(4-methoxyphenyl)-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile?

The canonical SMILES for 5-fluoro-2-[[3-(4-methoxyphenyl)-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile is COc1ccc(-c2c3c(n(Cc4ccc(F)cc4C#N)c2-c2ccncc2)CCNC3=O)cc1.

What is the InChIKey of 5-fluoro-2-[[3-(4-methoxyphenyl)-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile?

The InChIKey is AEEUXHHIAXMPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O2/c1-34-22-6-3-17(4-7-22)24-25-23(10-13-31-27(25)33)32(26(24)18-8-11-30-12-9-18)16-19-2-5-21(28)14-20(19)15-29/h2-9,11-12,14H,10,13,16H2,1H3,(H,31,33).

What are the key properties of 5-fluoro-2-[[3-(4-methoxyphenyl)-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile?

5-fluoro-2-[[3-(4-methoxyphenyl)-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile has a molecular weight of 452.49 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-[[3-(4-methoxyphenyl)-4-oxo-2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 146012451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).