4-[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-(trifluoromethyl)benzonitrile

C27H20F5N5O3 — CID 137435521

IUPAC4-[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-(trifluoromethyl)benzonitrile
SMILESCC1(CO)CN=C(Nc2cc(F)c(Oc3ccnc4[nH]cc(-c5ccc(C#N)c(C(F)(F)F)c5)c34)c(F)c2)OC1
InChIInChI=1S/C27H20F5N5O3/c1-26(12-38)11-36-25(39-13-26)37-16-7-19(28)23(20(29)8-16)40-21-4-5-34-24-22(21)17(10-35-24)14-2-3-15(9-33)18(6-14)27(30,31)32/h2-8,10,38H,11-13H2,1H3,(H,34,35)(H,36,37)
InChIKeyQZCGSZWAYAOSAK-UHFFFAOYSA-N
MW557.48 g/mol
LogP5.99
Rot. Bonds5

About 4-[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-(trifluoromethyl)benzonitrile

4-[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-(trifluoromethyl)benzonitrile (PubChem CID 137435521) has the molecular formula C27H20F5N5O3 and a molecular weight of 557.48 g/mol. Its IUPAC name is 4-[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-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[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-(trifluoromethyl)benzonitrile
PubChem CID137435521
Molecular FormulaC27H20F5N5O3
Molecular Weight557.48 g/mol
Exact Mass557.15
IUPAC Name4-[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-(trifluoromethyl)benzonitrile
SMILESCC1(CO)CN=C(Nc2cc(F)c(Oc3ccnc4[nH]cc(-c5ccc(C#N)c(C(F)(F)F)c5)c34)c(F)c2)OC1
InChIInChI=1S/C27H20F5N5O3/c1-26(12-38)11-36-25(39-13-26)37-16-7-19(28)23(20(29)8-16)40-21-4-5-34-24-22(21)17(10-35-24)14-2-3-15(9-33)18(6-14)27(30,31)32/h2-8,10,38H,11-13H2,1H3,(H,34,35)(H,36,37)
InChIKeyQZCGSZWAYAOSAK-UHFFFAOYSA-N
XLogP5.99
TPSA115.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.48
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[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-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

5-[4-[2,6-difluoro-4-[[(5R)-5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carbonitrile
CID 175772948
2-[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]benzonitrile
CID 137435520
(5R)-2-[4-[[3-(3-cyano-4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-(hydroxymethyl)-4,6-dihydro-1,3-oxazine-5-carbonitrile
CID 175773018
[2-[3,5-difluoro-4-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
CID 137424356
[(5R)-2-[4-[(3-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluoroanilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
CID 175773009
[(5R)-2-[3,5-difluoro-4-[[3-(2-fluoro-3-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
CID 175772922
[(5R)-2-[4-[[3-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol
CID 175772998
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
5-[4-[2,6-difluoro-4-[[(5R)-5-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxybenzonitrile
CID 175773037
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
[2-[[3,5-difluoro-4-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
CID 167702453
[2-[3,5-difluoro-4-[[3-(2-fluoro-6-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol
CID 165437012

Frequently Asked Questions

What is the IUPAC name of 4-[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-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[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-(trifluoromethyl)benzonitrile (CID 137435521) is 4-[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-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[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-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[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-(trifluoromethyl)benzonitrile is CC1(CO)CN=C(Nc2cc(F)c(Oc3ccnc4[nH]cc(-c5ccc(C#N)c(C(F)(F)F)c5)c34)c(F)c2)OC1.
What is the InChIKey of 4-[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-(trifluoromethyl)benzonitrile?
The InChIKey is QZCGSZWAYAOSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F5N5O3/c1-26(12-38)11-36-25(39-13-26)37-16-7-19(28)23(20(29)8-16)40-21-4-5-34-24-22(21)17(10-35-24)14-2-3-15(9-33)18(6-14)27(30,31)32/h2-8,10,38H,11-13H2,1H3,(H,34,35)(H,36,37).
What are the key properties of 4-[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-(trifluoromethyl)benzonitrile?
4-[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-(trifluoromethyl)benzonitrile has a molecular weight of 557.48 g/mol, XLogP of 5.99, 5 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-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 137435521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).