6-[[3-chloro-5-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid

C27H28ClF3N2O5 — CID 74340279

About 6-[[3-chloro-5-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid

6-[[3-chloro-5-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 74340279) has the molecular formula C27H28ClF3N2O5 and a molecular weight of 552.98 g/mol. Its IUPAC name is 6-[[3-chloro-5-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[3-chloro-5-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 74340279
• Molecular Formula: C27H28ClF3N2O5
• Molecular Weight: 552.98 g/mol
• Exact Mass: 552.16
• IUPAC Name: 6-[[3-chloro-5-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1cc2c(cc1Cc1cc(N3CCC(F)(F)C3)cc(Cl)c1F)c(=O)c(C(=O)O)cn2C(CO)C(C)C
• InChI: InChI=1S/C27H28ClF3N2O5/c1-14(2)22(12-34)33-11-19(26(36)37)25(35)18-8-15(23(38-3)10-21(18)33)6-16-7-17(9-20(28)24(16)29)32-5-4-27(30,31)13-32/h7-11,14,22,34H,4-6,12-13H2,1-3H3,(H,36,37)
• InChIKey: IKSZLGKNDOREMK-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 92.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.98
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[[3-chloro-5-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 6-[[3-chloro-5-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid (CID 74340279) is 6-[[3-chloro-5-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 6-[[3-chloro-5-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 6-[[3-chloro-5-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid is COc1cc2c(cc1Cc1cc(N3CCC(F)(F)C3)cc(Cl)c1F)c(=O)c(C(=O)O)cn2C(CO)C(C)C.

What is the InChIKey of 6-[[3-chloro-5-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is IKSZLGKNDOREMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N2O5/c1-14(2)22(12-34)33-11-19(26(36)37)25(35)18-8-15(23(38-3)10-21(18)33)6-16-7-17(9-20(28)24(16)29)32-5-4-27(30,31)13-32/h7-11,14,22,34H,4-6,12-13H2,1-3H3,(H,36,37).

What are the key properties of 6-[[3-chloro-5-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid?

6-[[3-chloro-5-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 552.98 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-chloro-5-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]methyl]-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 74340279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).