1-cyclopropyl-5,6,8-trifluoro-7-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

C23H26F3N3O5 — CID 139684261

About 1-cyclopropyl-5,6,8-trifluoro-7-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-5,6,8-trifluoro-7-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 139684261) has the molecular formula C23H26F3N3O5 and a molecular weight of 481.47 g/mol. Its IUPAC name is 1-cyclopropyl-5,6,8-trifluoro-7-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-5,6,8-trifluoro-7-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 139684261
• Molecular Formula: C23H26F3N3O5
• Molecular Weight: 481.47 g/mol
• Exact Mass: 481.18
• IUPAC Name: 1-cyclopropyl-5,6,8-trifluoro-7-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CN(C(=O)OC(C)(C)C)C1CCN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1
• InChI: InChI=1S/C23H26F3N3O5/c1-23(2,3)34-22(33)27(4)12-7-8-28(9-12)19-16(25)15(24)14-18(17(19)26)29(11-5-6-11)10-13(20(14)30)21(31)32/h10-12H,5-9H2,1-4H3,(H,31,32)
• InChIKey: JICRFVXVLJDIIS-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 92.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.47
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-5,6,8-trifluoro-7-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-5,6,8-trifluoro-7-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 139684261) is 1-cyclopropyl-5,6,8-trifluoro-7-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-5,6,8-trifluoro-7-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-5,6,8-trifluoro-7-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is CN(C(=O)OC(C)(C)C)C1CCN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1.

What is the InChIKey of 1-cyclopropyl-5,6,8-trifluoro-7-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is JICRFVXVLJDIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O5/c1-23(2,3)34-22(33)27(4)12-7-8-28(9-12)19-16(25)15(24)14-18(17(19)26)29(11-5-6-11)10-13(20(14)30)21(31)32/h10-12H,5-9H2,1-4H3,(H,31,32).

What are the key properties of 1-cyclopropyl-5,6,8-trifluoro-7-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-5,6,8-trifluoro-7-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 481.47 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-5,6,8-trifluoro-7-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 139684261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).