1-[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl]-4,4,5,5,5-pentafluoro-2,2-dimethylpentane-1,3-dione

C23H22F7N3O3 — CID 150042610

About 1-[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl]-4,4,5,5,5-pentafluoro-2,2-dimethylpentane-1,3-dione

1-[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl]-4,4,5,5,5-pentafluoro-2,2-dimethylpentane-1,3-dione (PubChem CID 150042610) has the molecular formula C23H22F7N3O3 and a molecular weight of 521.43 g/mol. Its IUPAC name is 1-[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl]-4,4,5,5,5-pentafluoro-2,2-dimethylpentane-1,3-dione.

Molecular Properties

• Compound Name: 1-[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl]-4,4,5,5,5-pentafluoro-2,2-dimethylpentane-1,3-dione
• PubChem CID: 150042610
• Molecular Formula: C23H22F7N3O3
• Molecular Weight: 521.43 g/mol
• Exact Mass: 521.15
• IUPAC Name: 1-[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl]-4,4,5,5,5-pentafluoro-2,2-dimethylpentane-1,3-dione
• SMILES: CC(C)(C(=O)c1cn(C2CC2)c2c(F)c(N3CCC(N)C3)c(F)cc2c1=O)C(=O)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C23H22F7N3O3/c1-21(2,20(36)22(26,27)23(28,29)30)19(35)13-9-33(11-3-4-11)16-12(18(13)34)7-14(24)17(15(16)25)32-6-5-10(31)8-32/h7,9-11H,3-6,8,31H2,1-2H3
• InChIKey: DJPLPTFFMNZVHY-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 85.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.43
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl]-4,4,5,5,5-pentafluoro-2,2-dimethylpentane-1,3-dione?

The IUPAC name of 1-[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl]-4,4,5,5,5-pentafluoro-2,2-dimethylpentane-1,3-dione (CID 150042610) is 1-[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl]-4,4,5,5,5-pentafluoro-2,2-dimethylpentane-1,3-dione.

What is the SMILES notation for 1-[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl]-4,4,5,5,5-pentafluoro-2,2-dimethylpentane-1,3-dione?

The canonical SMILES for 1-[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl]-4,4,5,5,5-pentafluoro-2,2-dimethylpentane-1,3-dione is CC(C)(C(=O)c1cn(C2CC2)c2c(F)c(N3CCC(N)C3)c(F)cc2c1=O)C(=O)C(F)(F)C(F)(F)F.

What is the InChIKey of 1-[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl]-4,4,5,5,5-pentafluoro-2,2-dimethylpentane-1,3-dione?

The InChIKey is DJPLPTFFMNZVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F7N3O3/c1-21(2,20(36)22(26,27)23(28,29)30)19(35)13-9-33(11-3-4-11)16-12(18(13)34)7-14(24)17(15(16)25)32-6-5-10(31)8-32/h7,9-11H,3-6,8,31H2,1-2H3.

What are the key properties of 1-[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl]-4,4,5,5,5-pentafluoro-2,2-dimethylpentane-1,3-dione?

1-[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl]-4,4,5,5,5-pentafluoro-2,2-dimethylpentane-1,3-dione has a molecular weight of 521.43 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl]-4,4,5,5,5-pentafluoro-2,2-dimethylpentane-1,3-dione is sourced from PubChem (CID 150042610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).