3-[1-(benzenesulfonyl)-4-[2,6-difluoro-4-[[(5R)-5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]pyrrolo[2,3-b]pyridin-3-yl]oxetan-3-ol

C28H26F2N4O7S — CID 175773086

About 3-[1-(benzenesulfonyl)-4-[2,6-difluoro-4-[[(5R)-5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]pyrrolo[2,3-b]pyridin-3-yl]oxetan-3-ol

3-[1-(benzenesulfonyl)-4-[2,6-difluoro-4-[[(5R)-5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]pyrrolo[2,3-b]pyridin-3-yl]oxetan-3-ol (PubChem CID 175773086) has the molecular formula C28H26F2N4O7S and a molecular weight of 600.60 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)-4-[2,6-difluoro-4-[[(5R)-5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]pyrrolo[2,3-b]pyridin-3-yl]oxetan-3-ol.

Molecular Properties

• Compound Name: 3-[1-(benzenesulfonyl)-4-[2,6-difluoro-4-[[(5R)-5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]pyrrolo[2,3-b]pyridin-3-yl]oxetan-3-ol
• PubChem CID: 175773086
• Molecular Formula: C28H26F2N4O7S
• Molecular Weight: 600.60 g/mol
• Exact Mass: 600.15
• IUPAC Name: 3-[1-(benzenesulfonyl)-4-[2,6-difluoro-4-[[(5R)-5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]pyrrolo[2,3-b]pyridin-3-yl]oxetan-3-ol
• SMILES: C[C@]1(CO)CN=C(Nc2cc(F)c(Oc3ccnc4c3c(C3(O)COC3)cn4S(=O)(=O)c3ccccc3)c(F)c2)OC1
• InChI: InChI=1S/C28H26F2N4O7S/c1-27(13-35)12-32-26(40-14-27)33-17-9-20(29)24(21(30)10-17)41-22-7-8-31-25-23(22)19(28(36)15-39-16-28)11-34(25)42(37,38)18-5-3-2-4-6-18/h2-11,35-36H,12-16H2,1H3,(H,32,33)/t27-/m1/s1
• InChIKey: UBZFKNMYOLSZTP-HHHXNRCGSA-N
• XLogP: 3.36
• TPSA: 144.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.60
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)-4-[2,6-difluoro-4-[[(5R)-5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]pyrrolo[2,3-b]pyridin-3-yl]oxetan-3-ol?

The IUPAC name of 3-[1-(benzenesulfonyl)-4-[2,6-difluoro-4-[[(5R)-5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]pyrrolo[2,3-b]pyridin-3-yl]oxetan-3-ol (CID 175773086) is 3-[1-(benzenesulfonyl)-4-[2,6-difluoro-4-[[(5R)-5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]pyrrolo[2,3-b]pyridin-3-yl]oxetan-3-ol.

What is the SMILES notation for 3-[1-(benzenesulfonyl)-4-[2,6-difluoro-4-[[(5R)-5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]pyrrolo[2,3-b]pyridin-3-yl]oxetan-3-ol?

The canonical SMILES for 3-[1-(benzenesulfonyl)-4-[2,6-difluoro-4-[[(5R)-5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]pyrrolo[2,3-b]pyridin-3-yl]oxetan-3-ol is C[C@]1(CO)CN=C(Nc2cc(F)c(Oc3ccnc4c3c(C3(O)COC3)cn4S(=O)(=O)c3ccccc3)c(F)c2)OC1.

What is the InChIKey of 3-[1-(benzenesulfonyl)-4-[2,6-difluoro-4-[[(5R)-5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]pyrrolo[2,3-b]pyridin-3-yl]oxetan-3-ol?

The InChIKey is UBZFKNMYOLSZTP-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H26F2N4O7S/c1-27(13-35)12-32-26(40-14-27)33-17-9-20(29)24(21(30)10-17)41-22-7-8-31-25-23(22)19(28(36)15-39-16-28)11-34(25)42(37,38)18-5-3-2-4-6-18/h2-11,35-36H,12-16H2,1H3,(H,32,33)/t27-/m1/s1.

What are the key properties of 3-[1-(benzenesulfonyl)-4-[2,6-difluoro-4-[[(5R)-5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]pyrrolo[2,3-b]pyridin-3-yl]oxetan-3-ol?

3-[1-(benzenesulfonyl)-4-[2,6-difluoro-4-[[(5R)-5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]pyrrolo[2,3-b]pyridin-3-yl]oxetan-3-ol has a molecular weight of 600.60 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(benzenesulfonyl)-4-[2,6-difluoro-4-[[(5R)-5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]pyrrolo[2,3-b]pyridin-3-yl]oxetan-3-ol is sourced from PubChem (CID 175773086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).