[2-[3,5-difluoro-4-[[3-(2-fluoro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol

C26H23F3N4O4 — CID 137424167

About [2-[3,5-difluoro-4-[[3-(2-fluoro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol

[2-[3,5-difluoro-4-[[3-(2-fluoro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol (PubChem CID 137424167) has the molecular formula C26H23F3N4O4 and a molecular weight of 512.49 g/mol. Its IUPAC name is [2-[3,5-difluoro-4-[[3-(2-fluoro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol.

Molecular Properties

• Compound Name: [2-[3,5-difluoro-4-[[3-(2-fluoro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
• PubChem CID: 137424167
• Molecular Formula: C26H23F3N4O4
• Molecular Weight: 512.49 g/mol
• Exact Mass: 512.17
• IUPAC Name: [2-[3,5-difluoro-4-[[3-(2-fluoro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
• SMILES: COc1ccc(-c2c[nH]c3nccc(Oc4c(F)cc(NC5=NCC(C)(CO)CO5)cc4F)c23)c(F)c1
• InChI: InChI=1S/C26H23F3N4O4/c1-26(12-34)11-32-25(36-13-26)33-14-7-19(28)23(20(29)8-14)37-21-5-6-30-24-22(21)17(10-31-24)16-4-3-15(35-2)9-18(16)27/h3-10,34H,11-13H2,1-2H3,(H,30,31)(H,32,33)
• InChIKey: SIVPOEPNFMZRLH-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 100.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.49
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[3,5-difluoro-4-[[3-(2-fluoro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol?

The IUPAC name of [2-[3,5-difluoro-4-[[3-(2-fluoro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol (CID 137424167) is [2-[3,5-difluoro-4-[[3-(2-fluoro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol.

What is the SMILES notation for [2-[3,5-difluoro-4-[[3-(2-fluoro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol?

The canonical SMILES for [2-[3,5-difluoro-4-[[3-(2-fluoro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol is COc1ccc(-c2c[nH]c3nccc(Oc4c(F)cc(NC5=NCC(C)(CO)CO5)cc4F)c23)c(F)c1.

What is the InChIKey of [2-[3,5-difluoro-4-[[3-(2-fluoro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol?

The InChIKey is SIVPOEPNFMZRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O4/c1-26(12-34)11-32-25(36-13-26)33-14-7-19(28)23(20(29)8-14)37-21-5-6-30-24-22(21)17(10-31-24)16-4-3-15(35-2)9-18(16)27/h3-10,34H,11-13H2,1-2H3,(H,30,31)(H,32,33).

What are the key properties of [2-[3,5-difluoro-4-[[3-(2-fluoro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol?

[2-[3,5-difluoro-4-[[3-(2-fluoro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol has a molecular weight of 512.49 g/mol, XLogP of 5.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3,5-difluoro-4-[[3-(2-fluoro-4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol is sourced from PubChem (CID 137424167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).