6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-[(3S)-1-methyl-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-3-yl]oxy-4-oxoquinoline-3-carboxylic acid

C29H29ClF4N2O7 — CID 147602569

About 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-[(3S)-1-methyl-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-3-yl]oxy-4-oxoquinoline-3-carboxylic acid

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-[(3S)-1-methyl-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-3-yl]oxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 147602569) has the molecular formula C29H29ClF4N2O7 and a molecular weight of 629.00 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-[(3S)-1-methyl-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-3-yl]oxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-[(3S)-1-methyl-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-3-yl]oxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 147602569
• Molecular Formula: C29H29ClF4N2O7
• Molecular Weight: 629.00 g/mol
• Exact Mass: 628.16
• IUPAC Name: 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-[(3S)-1-methyl-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-3-yl]oxy-4-oxoquinoline-3-carboxylic acid
• SMILES: CC(C)[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(O[C@H]3CN(C)CC3OC(=O)C(F)(F)F)cc21
• InChI: InChI=1S/C29H29ClF4N2O7/c1-14(2)21(13-37)36-10-18(27(39)40)26(38)17-8-16(7-15-5-4-6-19(30)25(15)31)22(9-20(17)36)42-23-11-35(3)12-24(23)43-28(41)29(32,33)34/h4-6,8-10,14,21,23-24,37H,7,11-13H2,1-3H3,(H,39,40)/t21-,23+,24?/m1/s1
• InChIKey: GAKZDTLLHKRIQC-RZVHPXSESA-N
• XLogP: 4.44
• TPSA: 118.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.00
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-[(3S)-1-methyl-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-3-yl]oxy-4-oxoquinoline-3-carboxylic acid (CID 147602569) is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-[(3S)-1-methyl-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-3-yl]oxy-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-[(3S)-1-methyl-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-3-yl]oxy-4-oxoquinoline-3-carboxylic acid is CC(C)[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(O[C@H]3CN(C)CC3OC(=O)C(F)(F)F)cc21.

What is the InChIKey of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-[(3S)-1-methyl-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-3-yl]oxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is GAKZDTLLHKRIQC-RZVHPXSESA-N. The full InChI is InChI=1S/C29H29ClF4N2O7/c1-14(2)21(13-37)36-10-18(27(39)40)26(38)17-8-16(7-15-5-4-6-19(30)25(15)31)22(9-20(17)36)42-23-11-35(3)12-24(23)43-28(41)29(32,33)34/h4-6,8-10,14,21,23-24,37H,7,11-13H2,1-3H3,(H,39,40)/t21-,23+,24?/m1/s1.

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

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-[(3S)-1-methyl-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-3-yl]oxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 629.00 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-[(3S)-1-methyl-4-(2,2,2-trifluoroacetyl)oxypyrrolidin-3-yl]oxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 147602569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).