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

C20H17F5N4O3 — CID 137424384

About [2-[3,5-difluoro-4-[[3-(trifluoromethyl)-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-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol (PubChem CID 137424384) has the molecular formula C20H17F5N4O3 and a molecular weight of 456.37 g/mol. Its IUPAC name is [2-[3,5-difluoro-4-[[3-(trifluoromethyl)-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-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
• PubChem CID: 137424384
• Molecular Formula: C20H17F5N4O3
• Molecular Weight: 456.37 g/mol
• Exact Mass: 456.12
• IUPAC Name: [2-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
• SMILES: CC1(CO)CN=C(Nc2cc(F)c(Oc3ccnc4[nH]cc(C(F)(F)F)c34)c(F)c2)OC1
• InChI: InChI=1S/C20H17F5N4O3/c1-19(8-30)7-28-18(31-9-19)29-10-4-12(21)16(13(22)5-10)32-14-2-3-26-17-15(14)11(6-27-17)20(23,24)25/h2-6,30H,7-9H2,1H3,(H,26,27)(H,28,29)
• InChIKey: CXTWKAAMELMZHF-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 91.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.37
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[3,5-difluoro-4-[[3-(trifluoromethyl)-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-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol (CID 137424384) is [2-[3,5-difluoro-4-[[3-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol is CC1(CO)CN=C(Nc2cc(F)c(Oc3ccnc4[nH]cc(C(F)(F)F)c34)c(F)c2)OC1.

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

The InChIKey is CXTWKAAMELMZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F5N4O3/c1-19(8-30)7-28-18(31-9-19)29-10-4-12(21)16(13(22)5-10)32-14-2-3-26-17-15(14)11(6-27-17)20(23,24)25/h2-6,30H,7-9H2,1H3,(H,26,27)(H,28,29).

What are the key properties of [2-[3,5-difluoro-4-[[3-(trifluoromethyl)-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-(trifluoromethyl)-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 456.37 g/mol, XLogP of 4.45, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3,5-difluoro-4-[[3-(trifluoromethyl)-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 137424384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).