gallium tris(1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylate)

C54H33Cl3F9GaN12O12 — CID 51038053

About gallium tris(1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylate)

gallium tris(1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylate) (PubChem CID 51038053) has the molecular formula C54H33Cl3F9GaN12O12 and a molecular weight of 1388.99 g/mol. Its IUPAC name is gallium tris(1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylate).

Molecular Properties

• Compound Name: gallium tris(1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylate)
• PubChem CID: 51038053
• Molecular Formula: C54H33Cl3F9GaN12O12
• Molecular Weight: 1388.99 g/mol
• Exact Mass: 1386.05
• IUPAC Name: gallium tris(1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylate)
• SMILES: Nc1nc(-n2cc(C(=O)[O-])c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F.Nc1nc(-n2cc(C(=O)[O-])c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F.Nc1nc(-n2cc(C(=O)[O-])c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F.[Ga+3]
• InChI: InChI=1S/3C18H12ClF3N4O4.Ga/c3*19-12-13-7(1-9(20)14(12)25-3-6(27)4-25)15(28)8(18(29)30)5-26(13)17-11(22)2-10(21)16(23)24-17;/h3*1-2,5-6,27H,3-4H2,(H2,23,24)(H,29,30);/q;;;+3/p-3
• InChIKey: CMWZLALROAGAAQ-UHFFFAOYSA-K
• XLogP: 1.37
• TPSA: 373.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 9
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1388.99
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of gallium tris(1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylate)?

The IUPAC name of gallium tris(1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylate) (CID 51038053) is gallium tris(1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylate).

What is the SMILES notation for gallium tris(1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylate)?

The canonical SMILES for gallium tris(1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylate) is Nc1nc(-n2cc(C(=O)[O-])c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F.Nc1nc(-n2cc(C(=O)[O-])c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F.Nc1nc(-n2cc(C(=O)[O-])c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F.[Ga+3].

What is the InChIKey of gallium tris(1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylate)?

The InChIKey is CMWZLALROAGAAQ-UHFFFAOYSA-K. The full InChI is InChI=1S/3C18H12ClF3N4O4.Ga/c3*19-12-13-7(1-9(20)14(12)25-3-6(27)4-25)15(28)8(18(29)30)5-26(13)17-11(22)2-10(21)16(23)24-17;/h3*1-2,5-6,27H,3-4H2,(H2,23,24)(H,29,30);/q;;;+3/p-3.

What are the key properties of gallium tris(1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylate)?

gallium tris(1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylate) has a molecular weight of 1388.99 g/mol, XLogP of 1.37, 9 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for gallium tris(1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylate) is sourced from PubChem (CID 51038053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).