2-[[2-(2-chloro-4-pyridinyl)-4-oxo-3-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]-5-fluorobenzonitrile

C25H17ClFN5O — CID 121417638

About 2-[[2-(2-chloro-4-pyridinyl)-4-oxo-3-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]-5-fluorobenzonitrile

2-[[2-(2-chloro-4-pyridinyl)-4-oxo-3-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]-5-fluorobenzonitrile (PubChem CID 121417638) has the molecular formula C25H17ClFN5O and a molecular weight of 457.90 g/mol. Its IUPAC name is 2-[[2-(2-chloro-4-pyridinyl)-4-oxo-3-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]-5-fluorobenzonitrile.

Molecular Properties

• Compound Name: 2-[[2-(2-chloro-4-pyridinyl)-4-oxo-3-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]-5-fluorobenzonitrile
• PubChem CID: 121417638
• Molecular Formula: C25H17ClFN5O
• Molecular Weight: 457.90 g/mol
• Exact Mass: 457.11
• IUPAC Name: 2-[[2-(2-chloro-4-pyridinyl)-4-oxo-3-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]-5-fluorobenzonitrile
• SMILES: N#Cc1cc(F)ccc1Cn1c2c(c(-c3cccnc3)c1-c1ccnc(Cl)c1)C(=O)NCC2
• InChI: InChI=1S/C25H17ClFN5O/c26-21-11-15(5-8-30-21)24-22(16-2-1-7-29-13-16)23-20(6-9-31-25(23)33)32(24)14-17-3-4-19(27)10-18(17)12-28/h1-5,7-8,10-11,13H,6,9,14H2,(H,31,33)
• InChIKey: VQYQHEMIRTWFBV-UHFFFAOYSA-N
• XLogP: 4.61
• 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	457.90
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[2-(2-chloro-4-pyridinyl)-4-oxo-3-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]-5-fluorobenzonitrile (CID 121417638) is 2-[[2-(2-chloro-4-pyridinyl)-4-oxo-3-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]-5-fluorobenzonitrile.

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

The canonical SMILES for 2-[[2-(2-chloro-4-pyridinyl)-4-oxo-3-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]-5-fluorobenzonitrile is N#Cc1cc(F)ccc1Cn1c2c(c(-c3cccnc3)c1-c1ccnc(Cl)c1)C(=O)NCC2.

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

The InChIKey is VQYQHEMIRTWFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClFN5O/c26-21-11-15(5-8-30-21)24-22(16-2-1-7-29-13-16)23-20(6-9-31-25(23)33)32(24)14-17-3-4-19(27)10-18(17)12-28/h1-5,7-8,10-11,13H,6,9,14H2,(H,31,33).

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

2-[[2-(2-chloro-4-pyridinyl)-4-oxo-3-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]-5-fluorobenzonitrile has a molecular weight of 457.90 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2-chloro-4-pyridinyl)-4-oxo-3-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-1-yl]methyl]-5-fluorobenzonitrile is sourced from PubChem (CID 121417638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).