5-bromo-8-[3-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]propylamino]-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide

C35H28Br2F2N8O2 — CID 71461000

About 5-bromo-8-[3-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]propylamino]-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide

5-bromo-8-[3-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]propylamino]-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide (PubChem CID 71461000) has the molecular formula C35H28Br2F2N8O2 and a molecular weight of 790.47 g/mol. Its IUPAC name is 5-bromo-8-[3-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]propylamino]-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-8-[3-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]propylamino]-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide
• PubChem CID: 71461000
• Molecular Formula: C35H28Br2F2N8O2
• Molecular Weight: 790.47 g/mol
• Exact Mass: 788.07
• IUPAC Name: 5-bromo-8-[3-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]propylamino]-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide
• SMILES: O=C(NCc1ccc(F)cc1)c1nc(Br)c2cccnc2c1NCCCNc1c(C(=O)NCc2ccc(F)cc2)nc(Br)c2cccnc12
• InChI: InChI=1S/C35H28Br2F2N8O2/c36-32-24-4-1-14-40-26(24)28(30(46-32)34(48)44-18-20-6-10-22(38)11-7-20)42-16-3-17-43-29-27-25(5-2-15-41-27)33(37)47-31(29)35(49)45-19-21-8-12-23(39)13-9-21/h1-2,4-15,42-43H,3,16-19H2,(H,44,48)(H,45,49)
• InChIKey: VSYDWHQBHWLBKI-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 133.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.47
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-[3-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]propylamino]-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide?

The IUPAC name of 5-bromo-8-[3-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]propylamino]-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide (CID 71461000) is 5-bromo-8-[3-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]propylamino]-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide.

What is the SMILES notation for 5-bromo-8-[3-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]propylamino]-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide?

The canonical SMILES for 5-bromo-8-[3-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]propylamino]-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide is O=C(NCc1ccc(F)cc1)c1nc(Br)c2cccnc2c1NCCCNc1c(C(=O)NCc2ccc(F)cc2)nc(Br)c2cccnc12.

What is the InChIKey of 5-bromo-8-[3-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]propylamino]-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide?

The InChIKey is VSYDWHQBHWLBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28Br2F2N8O2/c36-32-24-4-1-14-40-26(24)28(30(46-32)34(48)44-18-20-6-10-22(38)11-7-20)42-16-3-17-43-29-27-25(5-2-15-41-27)33(37)47-31(29)35(49)45-19-21-8-12-23(39)13-9-21/h1-2,4-15,42-43H,3,16-19H2,(H,44,48)(H,45,49).

What are the key properties of 5-bromo-8-[3-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]propylamino]-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide?

5-bromo-8-[3-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]propylamino]-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide has a molecular weight of 790.47 g/mol, XLogP of 7.15, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-8-[3-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]propylamino]-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide is sourced from PubChem (CID 71461000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).