difluoroboranyl 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3S)-3-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate

C21H21BF6N4O4 — CID 10506091

About difluoroboranyl 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3S)-3-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate

difluoroboranyl 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3S)-3-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate (PubChem CID 10506091) has the molecular formula C21H21BF6N4O4 and a molecular weight of 518.22 g/mol. Its IUPAC name is difluoroboranyl 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3S)-3-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: difluoroboranyl 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3S)-3-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate
• PubChem CID: 10506091
• Molecular Formula: C21H21BF6N4O4
• Molecular Weight: 518.22 g/mol
• Exact Mass: 518.16
• IUPAC Name: difluoroboranyl 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3S)-3-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate
• SMILES: Cc1c(N2CC[C@H](N(C)C(=O)C(F)(F)F)C2)c(F)c(N)c2c(=O)c(C(=O)OB(F)F)cn(C3CC3)c12
• InChI: InChI=1S/C21H21BF6N4O4/c1-9-16-13(18(33)12(19(34)36-22(27)28)8-32(16)10-3-4-10)15(29)14(23)17(9)31-6-5-11(7-31)30(2)20(35)21(24,25)26/h8,10-11H,3-7,29H2,1-2H3/t11-/m0/s1
• InChIKey: MXBGSARYLXUAGL-NSHDSACASA-N
• XLogP: 3.05
• TPSA: 97.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.22
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of difluoroboranyl 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3S)-3-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate?

The IUPAC name of difluoroboranyl 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3S)-3-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate (CID 10506091) is difluoroboranyl 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3S)-3-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for difluoroboranyl 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3S)-3-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate?

The canonical SMILES for difluoroboranyl 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3S)-3-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate is Cc1c(N2CC[C@H](N(C)C(=O)C(F)(F)F)C2)c(F)c(N)c2c(=O)c(C(=O)OB(F)F)cn(C3CC3)c12.

What is the InChIKey of difluoroboranyl 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3S)-3-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate?

The InChIKey is MXBGSARYLXUAGL-NSHDSACASA-N. The full InChI is InChI=1S/C21H21BF6N4O4/c1-9-16-13(18(33)12(19(34)36-22(27)28)8-32(16)10-3-4-10)15(29)14(23)17(9)31-6-5-11(7-31)30(2)20(35)21(24,25)26/h8,10-11H,3-7,29H2,1-2H3/t11-/m0/s1.

What are the key properties of difluoroboranyl 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3S)-3-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate?

difluoroboranyl 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3S)-3-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate has a molecular weight of 518.22 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for difluoroboranyl 5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3S)-3-[methyl-(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 10506091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).