6-bromo-7-(3-hydroxypyrrolidin-1-yl)-4-oxo-N-(3,3,4,4,4-pentafluorobutan-2-yl)-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide

C23H17BrF8N4O3 — CID 134360140

About 6-bromo-7-(3-hydroxypyrrolidin-1-yl)-4-oxo-N-(3,3,4,4,4-pentafluorobutan-2-yl)-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide

6-bromo-7-(3-hydroxypyrrolidin-1-yl)-4-oxo-N-(3,3,4,4,4-pentafluorobutan-2-yl)-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide (PubChem CID 134360140) has the molecular formula C23H17BrF8N4O3 and a molecular weight of 629.30 g/mol. Its IUPAC name is 6-bromo-7-(3-hydroxypyrrolidin-1-yl)-4-oxo-N-(3,3,4,4,4-pentafluorobutan-2-yl)-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-bromo-7-(3-hydroxypyrrolidin-1-yl)-4-oxo-N-(3,3,4,4,4-pentafluorobutan-2-yl)-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide
• PubChem CID: 134360140
• Molecular Formula: C23H17BrF8N4O3
• Molecular Weight: 629.30 g/mol
• Exact Mass: 628.04
• IUPAC Name: 6-bromo-7-(3-hydroxypyrrolidin-1-yl)-4-oxo-N-(3,3,4,4,4-pentafluorobutan-2-yl)-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide
• SMILES: CC(NC(=O)c1cn(-c2c(F)cc(F)cc2F)c2nc(N3CCC(O)C3)c(Br)cc2c1=O)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C23H17BrF8N4O3/c1-9(22(28,29)23(30,31)32)33-21(39)13-8-36(17-15(26)4-10(25)5-16(17)27)19-12(18(13)38)6-14(24)20(34-19)35-3-2-11(37)7-35/h4-6,8-9,11,37H,2-3,7H2,1H3,(H,33,39)
• InChIKey: RXUCJILDYKAONE-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.30
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-(3-hydroxypyrrolidin-1-yl)-4-oxo-N-(3,3,4,4,4-pentafluorobutan-2-yl)-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide?

The IUPAC name of 6-bromo-7-(3-hydroxypyrrolidin-1-yl)-4-oxo-N-(3,3,4,4,4-pentafluorobutan-2-yl)-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide (CID 134360140) is 6-bromo-7-(3-hydroxypyrrolidin-1-yl)-4-oxo-N-(3,3,4,4,4-pentafluorobutan-2-yl)-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide.

What is the SMILES notation for 6-bromo-7-(3-hydroxypyrrolidin-1-yl)-4-oxo-N-(3,3,4,4,4-pentafluorobutan-2-yl)-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide?

The canonical SMILES for 6-bromo-7-(3-hydroxypyrrolidin-1-yl)-4-oxo-N-(3,3,4,4,4-pentafluorobutan-2-yl)-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide is CC(NC(=O)c1cn(-c2c(F)cc(F)cc2F)c2nc(N3CCC(O)C3)c(Br)cc2c1=O)C(F)(F)C(F)(F)F.

What is the InChIKey of 6-bromo-7-(3-hydroxypyrrolidin-1-yl)-4-oxo-N-(3,3,4,4,4-pentafluorobutan-2-yl)-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide?

The InChIKey is RXUCJILDYKAONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrF8N4O3/c1-9(22(28,29)23(30,31)32)33-21(39)13-8-36(17-15(26)4-10(25)5-16(17)27)19-12(18(13)38)6-14(24)20(34-19)35-3-2-11(37)7-35/h4-6,8-9,11,37H,2-3,7H2,1H3,(H,33,39).

What are the key properties of 6-bromo-7-(3-hydroxypyrrolidin-1-yl)-4-oxo-N-(3,3,4,4,4-pentafluorobutan-2-yl)-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide?

6-bromo-7-(3-hydroxypyrrolidin-1-yl)-4-oxo-N-(3,3,4,4,4-pentafluorobutan-2-yl)-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide has a molecular weight of 629.30 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-7-(3-hydroxypyrrolidin-1-yl)-4-oxo-N-(3,3,4,4,4-pentafluorobutan-2-yl)-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 134360140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).