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

C26H21F2N5O3 — CID 137424212

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

3-[4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile (PubChem CID 137424212) has the molecular formula C26H21F2N5O3 and a molecular weight of 489.48 g/mol. Its IUPAC name is 3-[4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
• PubChem CID: 137424212
• Molecular Formula: C26H21F2N5O3
• Molecular Weight: 489.48 g/mol
• Exact Mass: 489.16
• IUPAC Name: 3-[4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
• SMILES: CC1(CO)CN=C(Nc2cc(F)c(Oc3ccnc4[nH]cc(-c5cccc(C#N)c5)c34)c(F)c2)OC1
• InChI: InChI=1S/C26H21F2N5O3/c1-26(13-34)12-32-25(35-14-26)33-17-8-19(27)23(20(28)9-17)36-21-5-6-30-24-22(21)18(11-31-24)16-4-2-3-15(7-16)10-29/h2-9,11,34H,12-14H2,1H3,(H,30,31)(H,32,33)
• InChIKey: NJGDGLDPKSRNQP-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 115.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.48
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile (CID 137424212) is 3-[4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile.

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

The canonical SMILES for 3-[4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile is CC1(CO)CN=C(Nc2cc(F)c(Oc3ccnc4[nH]cc(-c5cccc(C#N)c5)c34)c(F)c2)OC1.

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

The InChIKey is NJGDGLDPKSRNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N5O3/c1-26(13-34)12-32-25(35-14-26)33-17-8-19(27)23(20(28)9-17)36-21-5-6-30-24-22(21)18(11-31-24)16-4-2-3-15(7-16)10-29/h2-9,11,34H,12-14H2,1H3,(H,30,31)(H,32,33).

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

3-[4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile has a molecular weight of 489.48 g/mol, XLogP of 4.97, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 137424212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).