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

C25H17F2N5O — CID 146012348

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

5-fluoro-2-[[3-(4-fluorophenyl)-4-oxo-2-pyrimidin-5-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile (PubChem CID 146012348) has the molecular formula C25H17F2N5O and a molecular weight of 441.44 g/mol. Its IUPAC name is 5-fluoro-2-[[3-(4-fluorophenyl)-4-oxo-2-pyrimidin-5-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 5-fluoro-2-[[3-(4-fluorophenyl)-4-oxo-2-pyrimidin-5-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile
• PubChem CID: 146012348
• Molecular Formula: C25H17F2N5O
• Molecular Weight: 441.44 g/mol
• Exact Mass: 441.14
• IUPAC Name: 5-fluoro-2-[[3-(4-fluorophenyl)-4-oxo-2-pyrimidin-5-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile
• SMILES: N#Cc1cc(F)ccc1Cn1c2c(c(-c3ccc(F)cc3)c1-c1cncnc1)C(=O)NCC2
• InChI: InChI=1S/C25H17F2N5O/c26-19-4-1-15(2-5-19)22-23-21(7-8-31-25(23)33)32(24(22)18-11-29-14-30-12-18)13-16-3-6-20(27)9-17(16)10-28/h1-6,9,11-12,14H,7-8,13H2,(H,31,33)
• InChIKey: LWOJOYQNVYFBKD-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 83.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.44
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-fluoro-2-[[3-(4-fluorophenyl)-4-oxo-2-pyrimidin-5-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile (CID 146012348) is 5-fluoro-2-[[3-(4-fluorophenyl)-4-oxo-2-pyrimidin-5-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-fluorophenyl)-4-oxo-2-pyrimidin-5-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile?

The canonical SMILES for 5-fluoro-2-[[3-(4-fluorophenyl)-4-oxo-2-pyrimidin-5-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile is N#Cc1cc(F)ccc1Cn1c2c(c(-c3ccc(F)cc3)c1-c1cncnc1)C(=O)NCC2.

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

The InChIKey is LWOJOYQNVYFBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2N5O/c26-19-4-1-15(2-5-19)22-23-21(7-8-31-25(23)33)32(24(22)18-11-29-14-30-12-18)13-16-3-6-20(27)9-17(16)10-28/h1-6,9,11-12,14H,7-8,13H2,(H,31,33).

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

5-fluoro-2-[[3-(4-fluorophenyl)-4-oxo-2-pyrimidin-5-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile has a molecular weight of 441.44 g/mol, XLogP of 4.10, 4 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-fluorophenyl)-4-oxo-2-pyrimidin-5-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 146012348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).