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

C24H25F2N5O3 — CID 175772884

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

3-[4-[2,6-difluoro-4-[[(5R)-5-(hydroxymethyl)-5-propan-2-yl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]propanenitrile (PubChem CID 175772884) has the molecular formula C24H25F2N5O3 and a molecular weight of 469.49 g/mol. Its IUPAC name is 3-[4-[2,6-difluoro-4-[[(5R)-5-(hydroxymethyl)-5-propan-2-yl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[4-[2,6-difluoro-4-[[(5R)-5-(hydroxymethyl)-5-propan-2-yl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]propanenitrile
• PubChem CID: 175772884
• Molecular Formula: C24H25F2N5O3
• Molecular Weight: 469.49 g/mol
• Exact Mass: 469.19
• IUPAC Name: 3-[4-[2,6-difluoro-4-[[(5R)-5-(hydroxymethyl)-5-propan-2-yl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]propanenitrile
• SMILES: CC(C)[C@]1(CO)CN=C(Nc2cc(F)c(Oc3ccnc4[nH]cc(CCC#N)c34)c(F)c2)OC1
• InChI: InChI=1S/C24H25F2N5O3/c1-14(2)24(12-32)11-30-23(33-13-24)31-16-8-17(25)21(18(26)9-16)34-19-5-7-28-22-20(19)15(10-29-22)4-3-6-27/h5,7-10,14,32H,3-4,11-13H2,1-2H3,(H,28,29)(H,30,31)/t24-/m0/s1
• InChIKey: NRIICUWVNGEHBF-DEOSSOPVSA-N
• XLogP: 4.52
• TPSA: 115.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.49
LogP ≤ 5	4.52
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-[[(5R)-5-(hydroxymethyl)-5-propan-2-yl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]propanenitrile?

The IUPAC name of 3-[4-[2,6-difluoro-4-[[(5R)-5-(hydroxymethyl)-5-propan-2-yl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]propanenitrile (CID 175772884) is 3-[4-[2,6-difluoro-4-[[(5R)-5-(hydroxymethyl)-5-propan-2-yl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]propanenitrile.

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

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

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

The InChIKey is NRIICUWVNGEHBF-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H25F2N5O3/c1-14(2)24(12-32)11-30-23(33-13-24)31-16-8-17(25)21(18(26)9-16)34-19-5-7-28-22-20(19)15(10-29-22)4-3-6-27/h5,7-10,14,32H,3-4,11-13H2,1-2H3,(H,28,29)(H,30,31)/t24-/m0/s1.

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

3-[4-[2,6-difluoro-4-[[(5R)-5-(hydroxymethyl)-5-propan-2-yl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]propanenitrile has a molecular weight of 469.49 g/mol, XLogP of 4.52, 7 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-[[(5R)-5-(hydroxymethyl)-5-propan-2-yl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]propanenitrile is sourced from PubChem (CID 175772884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).