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

C22H20F3N5O3 — CID 137435309

IUPAC4-[4-[2,6-difluoro-4-[[5-fluoro-5-(hydroxymethyl)-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]butanenitrile
SMILESN#CCCCc1c[nH]c2nccc(Oc3c(F)cc(NC4=NCC(F)(CO)CO4)cc3F)c12
InChIInChI=1S/C22H20F3N5O3/c23-15-7-14(30-21-29-10-22(25,11-31)12-32-21)8-16(24)19(15)33-17-4-6-27-20-18(17)13(9-28-20)3-1-2-5-26/h4,6-9,31H,1-3,10-12H2,(H,27,28)(H,29,30)
InChIKeyRUOILEAVDMNQOM-UHFFFAOYSA-N
MW459.43 g/mol
LogP3.98
Rot. Bonds7

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

4-[4-[2,6-difluoro-4-[[5-fluoro-5-(hydroxymethyl)-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]butanenitrile (PubChem CID 137435309) has the molecular formula C22H20F3N5O3 and a molecular weight of 459.43 g/mol. Its IUPAC name is 4-[4-[2,6-difluoro-4-[[5-fluoro-5-(hydroxymethyl)-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-[2,6-difluoro-4-[[5-fluoro-5-(hydroxymethyl)-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]butanenitrile
PubChem CID137435309
Molecular FormulaC22H20F3N5O3
Molecular Weight459.43 g/mol
Exact Mass459.15
IUPAC Name4-[4-[2,6-difluoro-4-[[5-fluoro-5-(hydroxymethyl)-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]butanenitrile
SMILESN#CCCCc1c[nH]c2nccc(Oc3c(F)cc(NC4=NCC(F)(CO)CO4)cc3F)c12
InChIInChI=1S/C22H20F3N5O3/c23-15-7-14(30-21-29-10-22(25,11-31)12-32-21)8-16(24)19(15)33-17-4-6-27-20-18(17)13(9-28-20)3-1-2-5-26/h4,6-9,31H,1-3,10-12H2,(H,27,28)(H,29,30)
InChIKeyRUOILEAVDMNQOM-UHFFFAOYSA-N
XLogP3.98
TPSA115.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[4-[2,6-difluoro-4-[[5-fluoro-5-(hydroxymethyl)-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]butanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2,6-difluoro-4-[[5-fluoro-5-(hydroxymethyl)-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]butanenitrile?
The IUPAC name of 4-[4-[2,6-difluoro-4-[[5-fluoro-5-(hydroxymethyl)-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]butanenitrile (CID 137435309) is 4-[4-[2,6-difluoro-4-[[5-fluoro-5-(hydroxymethyl)-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]butanenitrile.
What is the SMILES notation for 4-[4-[2,6-difluoro-4-[[5-fluoro-5-(hydroxymethyl)-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]butanenitrile?
The canonical SMILES for 4-[4-[2,6-difluoro-4-[[5-fluoro-5-(hydroxymethyl)-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]butanenitrile is N#CCCCc1c[nH]c2nccc(Oc3c(F)cc(NC4=NCC(F)(CO)CO4)cc3F)c12.
What is the InChIKey of 4-[4-[2,6-difluoro-4-[[5-fluoro-5-(hydroxymethyl)-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]butanenitrile?
The InChIKey is RUOILEAVDMNQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O3/c23-15-7-14(30-21-29-10-22(25,11-31)12-32-21)8-16(24)19(15)33-17-4-6-27-20-18(17)13(9-28-20)3-1-2-5-26/h4,6-9,31H,1-3,10-12H2,(H,27,28)(H,29,30).
What are the key properties of 4-[4-[2,6-difluoro-4-[[5-fluoro-5-(hydroxymethyl)-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]butanenitrile?
4-[4-[2,6-difluoro-4-[[5-fluoro-5-(hydroxymethyl)-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]butanenitrile has a molecular weight of 459.43 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2,6-difluoro-4-[[5-fluoro-5-(hydroxymethyl)-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]butanenitrile is sourced from PubChem (CID 137435309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).