4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-2-[[[(2S,3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]amino]methyl]phenoxy]methyl]pyridine-2-carbonitrile

C36H36ClF2N3O9 — CID 164614288

About 4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-2-[[[(2S,3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]amino]methyl]phenoxy]methyl]pyridine-2-carbonitrile

4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-2-[[[(2S,3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]amino]methyl]phenoxy]methyl]pyridine-2-carbonitrile (PubChem CID 164614288) has the molecular formula C36H36ClF2N3O9 and a molecular weight of 728.15 g/mol. Its IUPAC name is 4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-2-[[[(2S,3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]amino]methyl]phenoxy]methyl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-2-[[[(2S,3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]amino]methyl]phenoxy]methyl]pyridine-2-carbonitrile
• PubChem CID: 164614288
• Molecular Formula: C36H36ClF2N3O9
• Molecular Weight: 728.15 g/mol
• Exact Mass: 727.21
• IUPAC Name: 4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-2-[[[(2S,3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]amino]methyl]phenoxy]methyl]pyridine-2-carbonitrile
• SMILES: Cc1c(-c2ccc3c(c2)OCCO3)cccc1C(F)(F)Oc1cc(OCc2ccnc(C#N)c2)c(CN[C@@H](CO)[C@@H](O)[C@@H](O)[C@H](O)CO)cc1Cl
• InChI: InChI=1S/C36H36ClF2N3O9/c1-20-25(22-5-6-30-33(13-22)49-10-9-48-30)3-2-4-26(20)36(38,39)51-32-14-31(50-19-21-7-8-41-24(11-21)15-40)23(12-27(32)37)16-42-28(17-43)34(46)35(47)29(45)18-44/h2-8,11-14,28-29,34-35,42-47H,9-10,16-19H2,1H3/t28-,29+,34+,35-/m0/s1
• InChIKey: HEGZZQOQLWHXCR-BCZUFZTHSA-N
• XLogP: 3.59
• TPSA: 186.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.15
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-2-[[[(2S,3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]amino]methyl]phenoxy]methyl]pyridine-2-carbonitrile?

The IUPAC name of 4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-2-[[[(2S,3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]amino]methyl]phenoxy]methyl]pyridine-2-carbonitrile (CID 164614288) is 4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-2-[[[(2S,3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]amino]methyl]phenoxy]methyl]pyridine-2-carbonitrile.

What is the SMILES notation for 4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-2-[[[(2S,3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]amino]methyl]phenoxy]methyl]pyridine-2-carbonitrile?

The canonical SMILES for 4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-2-[[[(2S,3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]amino]methyl]phenoxy]methyl]pyridine-2-carbonitrile is Cc1c(-c2ccc3c(c2)OCCO3)cccc1C(F)(F)Oc1cc(OCc2ccnc(C#N)c2)c(CN[C@@H](CO)[C@@H](O)[C@@H](O)[C@H](O)CO)cc1Cl.

What is the InChIKey of 4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-2-[[[(2S,3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]amino]methyl]phenoxy]methyl]pyridine-2-carbonitrile?

The InChIKey is HEGZZQOQLWHXCR-BCZUFZTHSA-N. The full InChI is InChI=1S/C36H36ClF2N3O9/c1-20-25(22-5-6-30-33(13-22)49-10-9-48-30)3-2-4-26(20)36(38,39)51-32-14-31(50-19-21-7-8-41-24(11-21)15-40)23(12-27(32)37)16-42-28(17-43)34(46)35(47)29(45)18-44/h2-8,11-14,28-29,34-35,42-47H,9-10,16-19H2,1H3/t28-,29+,34+,35-/m0/s1.

What are the key properties of 4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-2-[[[(2S,3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]amino]methyl]phenoxy]methyl]pyridine-2-carbonitrile?

4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-2-[[[(2S,3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]amino]methyl]phenoxy]methyl]pyridine-2-carbonitrile has a molecular weight of 728.15 g/mol, XLogP of 3.59, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-2-[[[(2S,3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]amino]methyl]phenoxy]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 164614288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).