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

C23H21F5N4O3 — CID 137424356

About [2-[3,5-difluoro-4-[[3-[1-(trifluoromethyl)cyclopropyl]-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-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol (PubChem CID 137424356) has the molecular formula C23H21F5N4O3 and a molecular weight of 496.44 g/mol. Its IUPAC name is [2-[3,5-difluoro-4-[[3-[1-(trifluoromethyl)cyclopropyl]-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-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
• PubChem CID: 137424356
• Molecular Formula: C23H21F5N4O3
• Molecular Weight: 496.44 g/mol
• Exact Mass: 496.15
• IUPAC Name: [2-[3,5-difluoro-4-[[3-[1-(trifluoromethyl)cyclopropyl]-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(C5(C(F)(F)F)CC5)c34)c(F)c2)OC1
• InChI: InChI=1S/C23H21F5N4O3/c1-21(10-33)9-31-20(34-11-21)32-12-6-14(24)18(15(25)7-12)35-16-2-5-29-19-17(16)13(8-30-19)22(3-4-22)23(26,27)28/h2,5-8,33H,3-4,9-11H2,1H3,(H,29,30)(H,31,32)
• InChIKey: HAEQDVPFTNXTPC-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 91.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.44
LogP ≤ 5	5.02
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-[1-(trifluoromethyl)cyclopropyl]-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-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol (CID 137424356) is [2-[3,5-difluoro-4-[[3-[1-(trifluoromethyl)cyclopropyl]-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-[1-(trifluoromethyl)cyclopropyl]-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-[1-(trifluoromethyl)cyclopropyl]-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(C5(C(F)(F)F)CC5)c34)c(F)c2)OC1.

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

The InChIKey is HAEQDVPFTNXTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F5N4O3/c1-21(10-33)9-31-20(34-11-21)32-12-6-14(24)18(15(25)7-12)35-16-2-5-29-19-17(16)13(8-30-19)22(3-4-22)23(26,27)28/h2,5-8,33H,3-4,9-11H2,1H3,(H,29,30)(H,31,32).

What are the key properties of [2-[3,5-difluoro-4-[[3-[1-(trifluoromethyl)cyclopropyl]-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-[1-(trifluoromethyl)cyclopropyl]-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 496.44 g/mol, XLogP of 5.02, 5 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-[1-(trifluoromethyl)cyclopropyl]-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 137424356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).