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

C28H27F3N4O4 — CID 175772922

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

[(5R)-2-[3,5-difluoro-4-[[3-(2-fluoro-3-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol (PubChem CID 175772922) has the molecular formula C28H27F3N4O4 and a molecular weight of 540.54 g/mol. Its IUPAC name is [(5R)-2-[3,5-difluoro-4-[[3-(2-fluoro-3-propan-2-yloxyphenyl)-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: [(5R)-2-[3,5-difluoro-4-[[3-(2-fluoro-3-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
• PubChem CID: 175772922
• Molecular Formula: C28H27F3N4O4
• Molecular Weight: 540.54 g/mol
• Exact Mass: 540.20
• IUPAC Name: [(5R)-2-[3,5-difluoro-4-[[3-(2-fluoro-3-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
• SMILES: CC(C)Oc1cccc(-c2c[nH]c3nccc(Oc4c(F)cc(NC5=NC[C@](C)(CO)CO5)cc4F)c23)c1F
• InChI: InChI=1S/C28H27F3N4O4/c1-15(2)38-22-6-4-5-17(24(22)31)18-11-33-26-23(18)21(7-8-32-26)39-25-19(29)9-16(10-20(25)30)35-27-34-12-28(3,13-36)14-37-27/h4-11,15,36H,12-14H2,1-3H3,(H,32,33)(H,34,35)/t28-/m1/s1
• InChIKey: CWXTVCPVBUEIMU-MUUNZHRXSA-N
• XLogP: 6.02
• TPSA: 100.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.54
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(5R)-2-[3,5-difluoro-4-[[3-(2-fluoro-3-propan-2-yloxyphenyl)-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 [(5R)-2-[3,5-difluoro-4-[[3-(2-fluoro-3-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol (CID 175772922) is [(5R)-2-[3,5-difluoro-4-[[3-(2-fluoro-3-propan-2-yloxyphenyl)-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 [(5R)-2-[3,5-difluoro-4-[[3-(2-fluoro-3-propan-2-yloxyphenyl)-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 [(5R)-2-[3,5-difluoro-4-[[3-(2-fluoro-3-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol is CC(C)Oc1cccc(-c2c[nH]c3nccc(Oc4c(F)cc(NC5=NC[C@](C)(CO)CO5)cc4F)c23)c1F.

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

The InChIKey is CWXTVCPVBUEIMU-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H27F3N4O4/c1-15(2)38-22-6-4-5-17(24(22)31)18-11-33-26-23(18)21(7-8-32-26)39-25-19(29)9-16(10-20(25)30)35-27-34-12-28(3,13-36)14-37-27/h4-11,15,36H,12-14H2,1-3H3,(H,32,33)(H,34,35)/t28-/m1/s1.

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

[(5R)-2-[3,5-difluoro-4-[[3-(2-fluoro-3-propan-2-yloxyphenyl)-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 540.54 g/mol, XLogP of 6.02, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R)-2-[3,5-difluoro-4-[[3-(2-fluoro-3-propan-2-yloxyphenyl)-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 175772922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).