2-[[6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]ethanesulfonic acid;6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid;6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid

C87H72Cl6F6N10O17S — CID 159728477

About 2-[[6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]ethanesulfonic acid;6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid;6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid

2-[[6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]ethanesulfonic acid;6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid;6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid (PubChem CID 159728477) has the molecular formula C87H72Cl6F6N10O17S and a molecular weight of 1888.36 g/mol. Its IUPAC name is 2-[[6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]ethanesulfonic acid;6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid;6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]ethanesulfonic acid;6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid;6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid
• PubChem CID: 159728477
• Molecular Formula: C87H72Cl6F6N10O17S
• Molecular Weight: 1888.36 g/mol
• Exact Mass: 1884.28
• IUPAC Name: 2-[[6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]ethanesulfonic acid;6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid;6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid
• SMILES: Cc1cc(F)cc(Cl)c1-c1noc(C)c1COc1ccc(C2(O)CN(c3ncc(C(=O)O)cc3F)C2)c(Cl)c1.Cc1cc(F)cc(Cl)c1-c1noc(C2CC2)c1COc1ccc(C2(O)CN(c3ncc(C(=O)NCCS(=O)(=O)O)cc3F)C2)c(Cl)c1.Cc1cc(F)cc(Cl)c1-c1noc(C2CC2)c1COc1ccc(C2(O)CN(c3ncc(C(=O)O)cc3F)C2)c(Cl)c1
• InChI: InChI=1S/C31H28Cl2F2N4O7S.C29H23Cl2F2N3O5.C27H21Cl2F2N3O5/c1-16-8-19(34)10-24(33)26(16)27-21(28(46-38-27)17-2-3-17)13-45-20-4-5-22(23(32)11-20)31(41)14-39(15-31)29-25(35)9-18(12-37-29)30(40)36-6-7-47(42,43)44;1-14-6-17(32)8-22(31)24(14)25-19(26(41-35-25)15-2-3-15)11-40-18-4-5-20(21(30)9-18)29(39)12-36(13-29)27-23(33)7-16(10-34-27)28(37)38;1-13-5-16(30)7-21(29)23(13)24-18(14(2)39-33-24)10-38-17-3-4-19(20(28)8-17)27(37)11-34(12-27)25-22(31)6-15(9-32-25)26(35)36/h4-5,8-12,17,41H,2-3,6-7,13-15H2,1H3,(H,36,40)(H,42,43,44);4-10,15,39H,2-3,11-13H2,1H3,(H,37,38);3-9,37H,10-12H2,1-2H3,(H,35,36)
• InChIKey: NAXWFHNKTOXVSQ-UHFFFAOYSA-N
• XLogP: 17.83
• TPSA: 372.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 26
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1888.36
LogP ≤ 5	17.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]ethanesulfonic acid;6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid;6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid?

The IUPAC name of 2-[[6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]ethanesulfonic acid;6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid;6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid (CID 159728477) is 2-[[6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]ethanesulfonic acid;6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid;6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid.

What is the SMILES notation for 2-[[6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]ethanesulfonic acid;6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid;6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid?

The canonical SMILES for 2-[[6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]ethanesulfonic acid;6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid;6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid is Cc1cc(F)cc(Cl)c1-c1noc(C)c1COc1ccc(C2(O)CN(c3ncc(C(=O)O)cc3F)C2)c(Cl)c1.Cc1cc(F)cc(Cl)c1-c1noc(C2CC2)c1COc1ccc(C2(O)CN(c3ncc(C(=O)NCCS(=O)(=O)O)cc3F)C2)c(Cl)c1.Cc1cc(F)cc(Cl)c1-c1noc(C2CC2)c1COc1ccc(C2(O)CN(c3ncc(C(=O)O)cc3F)C2)c(Cl)c1.

What is the InChIKey of 2-[[6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]ethanesulfonic acid;6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid;6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid?

The InChIKey is NAXWFHNKTOXVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl2F2N4O7S.C29H23Cl2F2N3O5.C27H21Cl2F2N3O5/c1-16-8-19(34)10-24(33)26(16)27-21(28(46-38-27)17-2-3-17)13-45-20-4-5-22(23(32)11-20)31(41)14-39(15-31)29-25(35)9-18(12-37-29)30(40)36-6-7-47(42,43)44;1-14-6-17(32)8-22(31)24(14)25-19(26(41-35-25)15-2-3-15)11-40-18-4-5-20(21(30)9-18)29(39)12-36(13-29)27-23(33)7-16(10-34-27)28(37)38;1-13-5-16(30)7-21(29)23(13)24-18(14(2)39-33-24)10-38-17-3-4-19(20(28)8-17)27(37)11-34(12-27)25-22(31)6-15(9-32-25)26(35)36/h4-5,8-12,17,41H,2-3,6-7,13-15H2,1H3,(H,36,40)(H,42,43,44);4-10,15,39H,2-3,11-13H2,1H3,(H,37,38);3-9,37H,10-12H2,1-2H3,(H,35,36).

What are the key properties of 2-[[6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]ethanesulfonic acid;6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid;6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid?

2-[[6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]ethanesulfonic acid;6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid;6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid has a molecular weight of 1888.36 g/mol, XLogP of 17.83, 26 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carbonyl]amino]ethanesulfonic acid;6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid;6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid is sourced from PubChem (CID 159728477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).