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

C20H16F2N4O3 — CID 167648138

IUPAC4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5,6-dihydro-4H-1,3-oxazin-2-yl]methyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESN#Cc1c[nH]c2nccc(Oc3c(F)cc(CC4=NCC(CO)CO4)cc3F)c12
InChIInChI=1S/C20H16F2N4O3/c21-14-3-11(5-17-25-7-12(9-27)10-28-17)4-15(22)19(14)29-16-1-2-24-20-18(16)13(6-23)8-26-20/h1-4,8,12,27H,5,7,9-10H2,(H,24,26)
InChIKeyQEEYTWBKNSIRSC-UHFFFAOYSA-N
MW398.37 g/mol
LogP3.08
Rot. Bonds5

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

4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5,6-dihydro-4H-1,3-oxazin-2-yl]methyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 167648138) has the molecular formula C20H16F2N4O3 and a molecular weight of 398.37 g/mol. Its IUPAC name is 4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5,6-dihydro-4H-1,3-oxazin-2-yl]methyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5,6-dihydro-4H-1,3-oxazin-2-yl]methyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID167648138
Molecular FormulaC20H16F2N4O3
Molecular Weight398.37 g/mol
Exact Mass398.12
IUPAC Name4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5,6-dihydro-4H-1,3-oxazin-2-yl]methyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESN#Cc1c[nH]c2nccc(Oc3c(F)cc(CC4=NCC(CO)CO4)cc3F)c12
InChIInChI=1S/C20H16F2N4O3/c21-14-3-11(5-17-25-7-12(9-27)10-28-17)4-15(22)19(14)29-16-1-2-24-20-18(16)13(6-23)8-26-20/h1-4,8,12,27H,5,7,9-10H2,(H,24,26)
InChIKeyQEEYTWBKNSIRSC-UHFFFAOYSA-N
XLogP3.08
TPSA103.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5,6-dihydro-4H-1,3-oxazin-2-yl]methyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5,6-dihydro-4H-1,3-oxazin-2-yl]methyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 167648138) is 4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5,6-dihydro-4H-1,3-oxazin-2-yl]methyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5,6-dihydro-4H-1,3-oxazin-2-yl]methyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5,6-dihydro-4H-1,3-oxazin-2-yl]methyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is N#Cc1c[nH]c2nccc(Oc3c(F)cc(CC4=NCC(CO)CO4)cc3F)c12.
What is the InChIKey of 4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5,6-dihydro-4H-1,3-oxazin-2-yl]methyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is QEEYTWBKNSIRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O3/c21-14-3-11(5-17-25-7-12(9-27)10-28-17)4-15(22)19(14)29-16-1-2-24-20-18(16)13(6-23)8-26-20/h1-4,8,12,27H,5,7,9-10H2,(H,24,26).
What are the key properties of 4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5,6-dihydro-4H-1,3-oxazin-2-yl]methyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5,6-dihydro-4H-1,3-oxazin-2-yl]methyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 398.37 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5,6-dihydro-4H-1,3-oxazin-2-yl]methyl]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 167648138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).