7-bromo-2-methyl-1,5-naphthyridine;2-(7-bromo-1,5-naphthyridin-2-yl)-1-(5-chloro-2,4-difluorophenyl)ethanone;methyl 5-chloro-2,4-difluorobenzoate

C33H20Br2Cl2F4N4O3 — CID 157468993

About 7-bromo-2-methyl-1,5-naphthyridine;2-(7-bromo-1,5-naphthyridin-2-yl)-1-(5-chloro-2,4-difluorophenyl)ethanone;methyl 5-chloro-2,4-difluorobenzoate

7-bromo-2-methyl-1,5-naphthyridine;2-(7-bromo-1,5-naphthyridin-2-yl)-1-(5-chloro-2,4-difluorophenyl)ethanone;methyl 5-chloro-2,4-difluorobenzoate (PubChem CID 157468993) has the molecular formula C33H20Br2Cl2F4N4O3 and a molecular weight of 827.25 g/mol. Its IUPAC name is 7-bromo-2-methyl-1,5-naphthyridine;2-(7-bromo-1,5-naphthyridin-2-yl)-1-(5-chloro-2,4-difluorophenyl)ethanone;methyl 5-chloro-2,4-difluorobenzoate.

Molecular Properties

• Compound Name: 7-bromo-2-methyl-1,5-naphthyridine;2-(7-bromo-1,5-naphthyridin-2-yl)-1-(5-chloro-2,4-difluorophenyl)ethanone;methyl 5-chloro-2,4-difluorobenzoate
• PubChem CID: 157468993
• Molecular Formula: C33H20Br2Cl2F4N4O3
• Molecular Weight: 827.25 g/mol
• Exact Mass: 823.92
• IUPAC Name: 7-bromo-2-methyl-1,5-naphthyridine;2-(7-bromo-1,5-naphthyridin-2-yl)-1-(5-chloro-2,4-difluorophenyl)ethanone;methyl 5-chloro-2,4-difluorobenzoate
• SMILES: COC(=O)c1cc(Cl)c(F)cc1F.Cc1ccc2ncc(Br)cc2n1.O=C(Cc1ccc2ncc(Br)cc2n1)c1cc(Cl)c(F)cc1F
• InChI: InChI=1S/C16H8BrClF2N2O.C9H7BrN2.C8H5ClF2O2/c17-8-3-15-14(21-7-8)2-1-9(22-15)4-16(23)10-5-11(18)13(20)6-12(10)19;1-6-2-3-8-9(12-6)4-7(10)5-11-8;1-13-8(12)4-2-5(9)7(11)3-6(4)10/h1-3,5-7H,4H2;2-5H,1H3;2-3H,1H3
• InChIKey: BUUNZZFXWQYYAI-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 94.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.25
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-methyl-1,5-naphthyridine;2-(7-bromo-1,5-naphthyridin-2-yl)-1-(5-chloro-2,4-difluorophenyl)ethanone;methyl 5-chloro-2,4-difluorobenzoate?

The IUPAC name of 7-bromo-2-methyl-1,5-naphthyridine;2-(7-bromo-1,5-naphthyridin-2-yl)-1-(5-chloro-2,4-difluorophenyl)ethanone;methyl 5-chloro-2,4-difluorobenzoate (CID 157468993) is 7-bromo-2-methyl-1,5-naphthyridine;2-(7-bromo-1,5-naphthyridin-2-yl)-1-(5-chloro-2,4-difluorophenyl)ethanone;methyl 5-chloro-2,4-difluorobenzoate.

What is the SMILES notation for 7-bromo-2-methyl-1,5-naphthyridine;2-(7-bromo-1,5-naphthyridin-2-yl)-1-(5-chloro-2,4-difluorophenyl)ethanone;methyl 5-chloro-2,4-difluorobenzoate?

The canonical SMILES for 7-bromo-2-methyl-1,5-naphthyridine;2-(7-bromo-1,5-naphthyridin-2-yl)-1-(5-chloro-2,4-difluorophenyl)ethanone;methyl 5-chloro-2,4-difluorobenzoate is COC(=O)c1cc(Cl)c(F)cc1F.Cc1ccc2ncc(Br)cc2n1.O=C(Cc1ccc2ncc(Br)cc2n1)c1cc(Cl)c(F)cc1F.

What is the InChIKey of 7-bromo-2-methyl-1,5-naphthyridine;2-(7-bromo-1,5-naphthyridin-2-yl)-1-(5-chloro-2,4-difluorophenyl)ethanone;methyl 5-chloro-2,4-difluorobenzoate?

The InChIKey is BUUNZZFXWQYYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrClF2N2O.C9H7BrN2.C8H5ClF2O2/c17-8-3-15-14(21-7-8)2-1-9(22-15)4-16(23)10-5-11(18)13(20)6-12(10)19;1-6-2-3-8-9(12-6)4-7(10)5-11-8;1-13-8(12)4-2-5(9)7(11)3-6(4)10/h1-3,5-7H,4H2;2-5H,1H3;2-3H,1H3.

What are the key properties of 7-bromo-2-methyl-1,5-naphthyridine;2-(7-bromo-1,5-naphthyridin-2-yl)-1-(5-chloro-2,4-difluorophenyl)ethanone;methyl 5-chloro-2,4-difluorobenzoate?

7-bromo-2-methyl-1,5-naphthyridine;2-(7-bromo-1,5-naphthyridin-2-yl)-1-(5-chloro-2,4-difluorophenyl)ethanone;methyl 5-chloro-2,4-difluorobenzoate has a molecular weight of 827.25 g/mol, XLogP of 9.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-2-methyl-1,5-naphthyridine;2-(7-bromo-1,5-naphthyridin-2-yl)-1-(5-chloro-2,4-difluorophenyl)ethanone;methyl 5-chloro-2,4-difluorobenzoate is sourced from PubChem (CID 157468993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).