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

C27H21F3N4O3 — CID 167544639

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

3-[4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]methyl]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluorobenzonitrile (PubChem CID 167544639) has the molecular formula C27H21F3N4O3 and a molecular weight of 506.48 g/mol. Its IUPAC name is 3-[4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]methyl]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluorobenzonitrile.

Molecular Properties

• Compound Name: 3-[4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]methyl]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluorobenzonitrile
• PubChem CID: 167544639
• Molecular Formula: C27H21F3N4O3
• Molecular Weight: 506.48 g/mol
• Exact Mass: 506.16
• IUPAC Name: 3-[4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]methyl]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluorobenzonitrile
• SMILES: CC1(CO)CN=C(Cc2cc(F)c(Oc3ccnc4[nH]cc(-c5cc(F)cc(C#N)c5)c34)c(F)c2)OC1
• InChI: InChI=1S/C27H21F3N4O3/c1-27(13-35)12-34-23(36-14-27)8-15-6-20(29)25(21(30)7-15)37-22-2-3-32-26-24(22)19(11-33-26)17-4-16(10-31)5-18(28)9-17/h2-7,9,11,35H,8,12-14H2,1H3,(H,32,33)
• InChIKey: BPZCVLBJFOMTLI-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 103.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.48
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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]methyl]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluorobenzonitrile?

The IUPAC name of 3-[4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]methyl]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluorobenzonitrile (CID 167544639) is 3-[4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]methyl]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluorobenzonitrile.

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

The canonical SMILES for 3-[4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]methyl]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluorobenzonitrile is CC1(CO)CN=C(Cc2cc(F)c(Oc3ccnc4[nH]cc(-c5cc(F)cc(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]methyl]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluorobenzonitrile?

The InChIKey is BPZCVLBJFOMTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O3/c1-27(13-35)12-34-23(36-14-27)8-15-6-20(29)25(21(30)7-15)37-22-2-3-32-26-24(22)19(11-33-26)17-4-16(10-31)5-18(28)9-17/h2-7,9,11,35H,8,12-14H2,1H3,(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]methyl]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluorobenzonitrile?

3-[4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]methyl]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluorobenzonitrile has a molecular weight of 506.48 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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]methyl]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 167544639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).