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

C25H20F2N6O3 — CID 175772948

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

5-[4-[2,6-difluoro-4-[[(5R)-5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carbonitrile (PubChem CID 175772948) has the molecular formula C25H20F2N6O3 and a molecular weight of 490.47 g/mol. Its IUPAC name is 5-[4-[2,6-difluoro-4-[[(5R)-5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-[2,6-difluoro-4-[[(5R)-5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carbonitrile
• PubChem CID: 175772948
• Molecular Formula: C25H20F2N6O3
• Molecular Weight: 490.47 g/mol
• Exact Mass: 490.16
• IUPAC Name: 5-[4-[2,6-difluoro-4-[[(5R)-5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carbonitrile
• SMILES: C[C@]1(CO)CN=C(Nc2cc(F)c(Oc3ccnc4[nH]cc(-c5ccc(C#N)nc5)c34)c(F)c2)OC1
• InChI: InChI=1S/C25H20F2N6O3/c1-25(12-34)11-32-24(35-13-25)33-16-6-18(26)22(19(27)7-16)36-20-4-5-29-23-21(20)17(10-31-23)14-2-3-15(8-28)30-9-14/h2-7,9-10,34H,11-13H2,1H3,(H,29,31)(H,32,33)/t25-/m1/s1
• InChIKey: WHTAPFYWXUQNGL-RUZDIDTESA-N
• XLogP: 4.36
• TPSA: 128.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.47
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[4-[2,6-difluoro-4-[[(5R)-5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carbonitrile (CID 175772948) is 5-[4-[2,6-difluoro-4-[[(5R)-5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carbonitrile.

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

The canonical SMILES for 5-[4-[2,6-difluoro-4-[[(5R)-5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carbonitrile is C[C@]1(CO)CN=C(Nc2cc(F)c(Oc3ccnc4[nH]cc(-c5ccc(C#N)nc5)c34)c(F)c2)OC1.

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

The InChIKey is WHTAPFYWXUQNGL-RUZDIDTESA-N. The full InChI is InChI=1S/C25H20F2N6O3/c1-25(12-34)11-32-24(35-13-25)33-16-6-18(26)22(19(27)7-16)36-20-4-5-29-23-21(20)17(10-31-23)14-2-3-15(8-28)30-9-14/h2-7,9-10,34H,11-13H2,1H3,(H,29,31)(H,32,33)/t25-/m1/s1.

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

5-[4-[2,6-difluoro-4-[[(5R)-5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carbonitrile has a molecular weight of 490.47 g/mol, XLogP of 4.36, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2,6-difluoro-4-[[(5R)-5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 175772948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).