[(5R)-2-[4-[[3-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol

C24H17F5N4O3 — CID 175772998

About [(5R)-2-[4-[[3-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol

[(5R)-2-[4-[[3-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol (PubChem CID 175772998) has the molecular formula C24H17F5N4O3 and a molecular weight of 504.42 g/mol. Its IUPAC name is [(5R)-2-[4-[[3-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol.

Molecular Properties

• Compound Name: [(5R)-2-[4-[[3-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol
• PubChem CID: 175772998
• Molecular Formula: C24H17F5N4O3
• Molecular Weight: 504.42 g/mol
• Exact Mass: 504.12
• IUPAC Name: [(5R)-2-[4-[[3-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol
• SMILES: OC[C@]1(F)CN=C(Nc2cc(F)c(Oc3ccnc4[nH]cc(-c5cc(F)cc(F)c5)c34)c(F)c2)OC1
• InChI: InChI=1S/C24H17F5N4O3/c25-13-3-12(4-14(26)5-13)16-8-31-22-20(16)19(1-2-30-22)36-21-17(27)6-15(7-18(21)28)33-23-32-9-24(29,10-34)11-35-23/h1-8,34H,9-11H2,(H,30,31)(H,32,33)/t24-/m1/s1
• InChIKey: FJNAYAKEWLOYKT-XMMPIXPASA-N
• XLogP: 5.08
• TPSA: 91.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.42
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [(5R)-2-[4-[[3-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol (CID 175772998) is [(5R)-2-[4-[[3-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol.

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

The canonical SMILES for [(5R)-2-[4-[[3-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol is OC[C@]1(F)CN=C(Nc2cc(F)c(Oc3ccnc4[nH]cc(-c5cc(F)cc(F)c5)c34)c(F)c2)OC1.

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

The InChIKey is FJNAYAKEWLOYKT-XMMPIXPASA-N. The full InChI is InChI=1S/C24H17F5N4O3/c25-13-3-12(4-14(26)5-13)16-8-31-22-20(16)19(1-2-30-22)36-21-17(27)6-15(7-18(21)28)33-23-32-9-24(29,10-34)11-35-23/h1-8,34H,9-11H2,(H,30,31)(H,32,33)/t24-/m1/s1.

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

[(5R)-2-[4-[[3-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol has a molecular weight of 504.42 g/mol, XLogP of 5.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R)-2-[4-[[3-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol is sourced from PubChem (CID 175772998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).