5-[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]-2-propan-2-yloxybenzonitrile

C29H27F2N5O4 — CID 137424185

About 5-[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]-2-propan-2-yloxybenzonitrile

5-[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]-2-propan-2-yloxybenzonitrile (PubChem CID 137424185) has the molecular formula C29H27F2N5O4 and a molecular weight of 547.56 g/mol. Its IUPAC name is 5-[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]-2-propan-2-yloxybenzonitrile.

Molecular Properties

• Compound Name: 5-[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]-2-propan-2-yloxybenzonitrile
• PubChem CID: 137424185
• Molecular Formula: C29H27F2N5O4
• Molecular Weight: 547.56 g/mol
• Exact Mass: 547.20
• IUPAC Name: 5-[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]-2-propan-2-yloxybenzonitrile
• SMILES: CC(C)Oc1ccc(-c2c[nH]c3nccc(Oc4c(F)cc(NC5=NCC(C)(CO)CO5)cc4F)c23)cc1C#N
• InChI: InChI=1S/C29H27F2N5O4/c1-16(2)39-23-5-4-17(8-18(23)11-32)20-12-34-27-25(20)24(6-7-33-27)40-26-21(30)9-19(10-22(26)31)36-28-35-13-29(3,14-37)15-38-28/h4-10,12,16,37H,13-15H2,1-3H3,(H,33,34)(H,35,36)
• InChIKey: NFASNWBNOWISKQ-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 124.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.56
LogP ≤ 5	5.76
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-[[5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxybenzonitrile?

The IUPAC name of 5-[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]-2-propan-2-yloxybenzonitrile (CID 137424185) is 5-[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]-2-propan-2-yloxybenzonitrile.

What is the SMILES notation for 5-[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]-2-propan-2-yloxybenzonitrile?

The canonical SMILES for 5-[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]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2c[nH]c3nccc(Oc4c(F)cc(NC5=NCC(C)(CO)CO5)cc4F)c23)cc1C#N.

What is the InChIKey of 5-[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]-2-propan-2-yloxybenzonitrile?

The InChIKey is NFASNWBNOWISKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O4/c1-16(2)39-23-5-4-17(8-18(23)11-32)20-12-34-27-25(20)24(6-7-33-27)40-26-21(30)9-19(10-22(26)31)36-28-35-13-29(3,14-37)15-38-28/h4-10,12,16,37H,13-15H2,1-3H3,(H,33,34)(H,35,36).

What are the key properties of 5-[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]-2-propan-2-yloxybenzonitrile?

5-[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]-2-propan-2-yloxybenzonitrile has a molecular weight of 547.56 g/mol, XLogP of 5.76, 7 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-[[5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 137424185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).