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

C27H24F4N4O4 — CID 165437012

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

[2-[3,5-difluoro-4-[[3-(2-fluoro-6-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol (PubChem CID 165437012) has the molecular formula C27H24F4N4O4 and a molecular weight of 544.51 g/mol. Its IUPAC name is [2-[3,5-difluoro-4-[[3-(2-fluoro-6-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol.

Molecular Properties

• Compound Name: [2-[3,5-difluoro-4-[[3-(2-fluoro-6-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol
• PubChem CID: 165437012
• Molecular Formula: C27H24F4N4O4
• Molecular Weight: 544.51 g/mol
• Exact Mass: 544.17
• IUPAC Name: [2-[3,5-difluoro-4-[[3-(2-fluoro-6-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol
• SMILES: CC(C)Oc1cccc(F)c1-c1c[nH]c2nccc(Oc3c(F)cc(NC4=NCC(F)(CO)CO4)cc3F)c12
• InChI: InChI=1S/C27H24F4N4O4/c1-14(2)38-20-5-3-4-17(28)22(20)16-10-33-25-23(16)21(6-7-32-25)39-24-18(29)8-15(9-19(24)30)35-26-34-11-27(31,12-36)13-37-26/h3-10,14,36H,11-13H2,1-2H3,(H,32,33)(H,34,35)
• InChIKey: NWGPNPWIHNNJKF-UHFFFAOYSA-N
• XLogP: 5.73
• 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	544.51
LogP ≤ 5	5.73
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-6-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol?

The IUPAC name of [2-[3,5-difluoro-4-[[3-(2-fluoro-6-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol (CID 165437012) is [2-[3,5-difluoro-4-[[3-(2-fluoro-6-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol.

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

The canonical SMILES for [2-[3,5-difluoro-4-[[3-(2-fluoro-6-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol is CC(C)Oc1cccc(F)c1-c1c[nH]c2nccc(Oc3c(F)cc(NC4=NCC(F)(CO)CO4)cc3F)c12.

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

The InChIKey is NWGPNPWIHNNJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N4O4/c1-14(2)38-20-5-3-4-17(28)22(20)16-10-33-25-23(16)21(6-7-32-25)39-24-18(29)8-15(9-19(24)30)35-26-34-11-27(31,12-36)13-37-26/h3-10,14,36H,11-13H2,1-2H3,(H,32,33)(H,34,35).

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

[2-[3,5-difluoro-4-[[3-(2-fluoro-6-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol has a molecular weight of 544.51 g/mol, XLogP of 5.73, 7 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-6-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol is sourced from PubChem (CID 165437012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).