7-(3-azabicyclo[3.2.0]heptan-3-yl)-2-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-1,5-naphthyridine

C24H19ClF2N4 — CID 157093113

About 7-(3-azabicyclo[3.2.0]heptan-3-yl)-2-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-1,5-naphthyridine

7-(3-azabicyclo[3.2.0]heptan-3-yl)-2-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-1,5-naphthyridine (PubChem CID 157093113) has the molecular formula C24H19ClF2N4 and a molecular weight of 436.89 g/mol. Its IUPAC name is 7-(3-azabicyclo[3.2.0]heptan-3-yl)-2-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-1,5-naphthyridine.

Molecular Properties

• Compound Name: 7-(3-azabicyclo[3.2.0]heptan-3-yl)-2-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-1,5-naphthyridine
• PubChem CID: 157093113
• Molecular Formula: C24H19ClF2N4
• Molecular Weight: 436.89 g/mol
• Exact Mass: 436.13
• IUPAC Name: 7-(3-azabicyclo[3.2.0]heptan-3-yl)-2-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-1,5-naphthyridine
• SMILES: Fc1cc(F)c(C2=NCC=C2c2ccc3ncc(N4CC5CCC5C4)cc3n2)cc1Cl
• InChI: InChI=1S/C24H19ClF2N4/c25-18-8-17(19(26)9-20(18)27)24-16(5-6-28-24)21-3-4-22-23(30-21)7-15(10-29-22)31-11-13-1-2-14(13)12-31/h3-5,7-10,13-14H,1-2,6,11-12H2
• InChIKey: AEWZNXNJKNUCBE-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 41.38 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.89
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(3-azabicyclo[3.2.0]heptan-3-yl)-2-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-1,5-naphthyridine?

The IUPAC name of 7-(3-azabicyclo[3.2.0]heptan-3-yl)-2-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-1,5-naphthyridine (CID 157093113) is 7-(3-azabicyclo[3.2.0]heptan-3-yl)-2-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-1,5-naphthyridine.

What is the SMILES notation for 7-(3-azabicyclo[3.2.0]heptan-3-yl)-2-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-1,5-naphthyridine?

The canonical SMILES for 7-(3-azabicyclo[3.2.0]heptan-3-yl)-2-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-1,5-naphthyridine is Fc1cc(F)c(C2=NCC=C2c2ccc3ncc(N4CC5CCC5C4)cc3n2)cc1Cl.

What is the InChIKey of 7-(3-azabicyclo[3.2.0]heptan-3-yl)-2-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-1,5-naphthyridine?

The InChIKey is AEWZNXNJKNUCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF2N4/c25-18-8-17(19(26)9-20(18)27)24-16(5-6-28-24)21-3-4-22-23(30-21)7-15(10-29-22)31-11-13-1-2-14(13)12-31/h3-5,7-10,13-14H,1-2,6,11-12H2.

What are the key properties of 7-(3-azabicyclo[3.2.0]heptan-3-yl)-2-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-1,5-naphthyridine?

7-(3-azabicyclo[3.2.0]heptan-3-yl)-2-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-1,5-naphthyridine has a molecular weight of 436.89 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-azabicyclo[3.2.0]heptan-3-yl)-2-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-1,5-naphthyridine is sourced from PubChem (CID 157093113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).