5-amino-7-[3-(1-amino-3-fluorocyclobutyl)pyrrolidin-1-yl]-6-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid

C22H25F3N4O3 — CID 69364037

About 5-amino-7-[3-(1-amino-3-fluorocyclobutyl)pyrrolidin-1-yl]-6-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid

5-amino-7-[3-(1-amino-3-fluorocyclobutyl)pyrrolidin-1-yl]-6-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 69364037) has the molecular formula C22H25F3N4O3 and a molecular weight of 450.46 g/mol. Its IUPAC name is 5-amino-7-[3-(1-amino-3-fluorocyclobutyl)pyrrolidin-1-yl]-6-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-amino-7-[3-(1-amino-3-fluorocyclobutyl)pyrrolidin-1-yl]-6-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 69364037
• Molecular Formula: C22H25F3N4O3
• Molecular Weight: 450.46 g/mol
• Exact Mass: 450.19
• IUPAC Name: 5-amino-7-[3-(1-amino-3-fluorocyclobutyl)pyrrolidin-1-yl]-6-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid
• SMILES: Cc1c(N2CCC(C3(N)CC(F)C3)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn([C@@H]3C[C@H]3F)c12
• InChI: InChI=1S/C22H25F3N4O3/c1-9-18-15(20(30)12(21(31)32)8-29(18)14-4-13(14)24)17(26)16(25)19(9)28-3-2-10(7-28)22(27)5-11(23)6-22/h8,10-11,13-14H,2-7,26-27H2,1H3,(H,31,32)/t10?,11?,13-,14-,22?/m1/s1
• InChIKey: GTLFEFKIVGAPDH-IMOCQZCWSA-N
• XLogP: 2.67
• TPSA: 114.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.46
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-[3-(1-amino-3-fluorocyclobutyl)pyrrolidin-1-yl]-6-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 5-amino-7-[3-(1-amino-3-fluorocyclobutyl)pyrrolidin-1-yl]-6-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid (CID 69364037) is 5-amino-7-[3-(1-amino-3-fluorocyclobutyl)pyrrolidin-1-yl]-6-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 5-amino-7-[3-(1-amino-3-fluorocyclobutyl)pyrrolidin-1-yl]-6-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 5-amino-7-[3-(1-amino-3-fluorocyclobutyl)pyrrolidin-1-yl]-6-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid is Cc1c(N2CCC(C3(N)CC(F)C3)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn([C@@H]3C[C@H]3F)c12.

What is the InChIKey of 5-amino-7-[3-(1-amino-3-fluorocyclobutyl)pyrrolidin-1-yl]-6-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid?

The InChIKey is GTLFEFKIVGAPDH-IMOCQZCWSA-N. The full InChI is InChI=1S/C22H25F3N4O3/c1-9-18-15(20(30)12(21(31)32)8-29(18)14-4-13(14)24)17(26)16(25)19(9)28-3-2-10(7-28)22(27)5-11(23)6-22/h8,10-11,13-14H,2-7,26-27H2,1H3,(H,31,32)/t10?,11?,13-,14-,22?/m1/s1.

What are the key properties of 5-amino-7-[3-(1-amino-3-fluorocyclobutyl)pyrrolidin-1-yl]-6-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid?

5-amino-7-[3-(1-amino-3-fluorocyclobutyl)pyrrolidin-1-yl]-6-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 450.46 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-7-[3-(1-amino-3-fluorocyclobutyl)pyrrolidin-1-yl]-6-fluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 69364037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).