4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

C20H17F2N5O3 — CID 137435359

About 4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 137435359) has the molecular formula C20H17F2N5O3 and a molecular weight of 413.38 g/mol. Its IUPAC name is 4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
• PubChem CID: 137435359
• Molecular Formula: C20H17F2N5O3
• Molecular Weight: 413.38 g/mol
• Exact Mass: 413.13
• IUPAC Name: 4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
• SMILES: CC1(CO)CN=C(Nc2cc(F)c(Oc3ccnc4[nH]cc(C#N)c34)c(F)c2)OC1
• InChI: InChI=1S/C20H17F2N5O3/c1-20(9-28)8-26-19(29-10-20)27-12-4-13(21)17(14(22)5-12)30-15-2-3-24-18-16(15)11(6-23)7-25-18/h2-5,7,28H,8-10H2,1H3,(H,24,25)(H,26,27)
• InChIKey: VDDCDSSPBMTXEL-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 115.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.38
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?

The IUPAC name of 4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 137435359) is 4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile.

What is the SMILES notation for 4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?

The canonical SMILES for 4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is CC1(CO)CN=C(Nc2cc(F)c(Oc3ccnc4[nH]cc(C#N)c34)c(F)c2)OC1.

What is the InChIKey of 4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?

The InChIKey is VDDCDSSPBMTXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O3/c1-20(9-28)8-26-19(29-10-20)27-12-4-13(21)17(14(22)5-12)30-15-2-3-24-18-16(15)11(6-23)7-25-18/h2-5,7,28H,8-10H2,1H3,(H,24,25)(H,26,27).

What are the key properties of 4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?

4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 413.38 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 137435359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).