[2-[[3,5-difluoro-4-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol

C26H28F2N4O3 — CID 167562207

IUPAC[2-[[3,5-difluoro-4-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
SMILESCN1CC=C(c2c[nH]c3nccc(Oc4c(F)cc(CC5=NCC(C)(CO)CO5)cc4F)c23)CC1
InChIInChI=1S/C26H28F2N4O3/c1-26(14-33)13-31-22(34-15-26)11-16-9-19(27)24(20(28)10-16)35-21-3-6-29-25-23(21)18(12-30-25)17-4-7-32(2)8-5-17/h3-4,6,9-10,12,33H,5,7-8,11,13-15H2,1-2H3,(H,29,30)
InChIKeyDUTDIXJYZNTBKL-UHFFFAOYSA-N
MW482.53 g/mol
LogP4.32
Rot. Bonds6

About [2-[[3,5-difluoro-4-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol

[2-[[3,5-difluoro-4-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol (PubChem CID 167562207) has the molecular formula C26H28F2N4O3 and a molecular weight of 482.53 g/mol. Its IUPAC name is [2-[[3,5-difluoro-4-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol.

Molecular Properties

Compound Name[2-[[3,5-difluoro-4-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
PubChem CID167562207
Molecular FormulaC26H28F2N4O3
Molecular Weight482.53 g/mol
Exact Mass482.21
IUPAC Name[2-[[3,5-difluoro-4-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
SMILESCN1CC=C(c2c[nH]c3nccc(Oc4c(F)cc(CC5=NCC(C)(CO)CO5)cc4F)c23)CC1
InChIInChI=1S/C26H28F2N4O3/c1-26(14-33)13-31-22(34-15-26)11-16-9-19(27)24(20(28)10-16)35-21-3-6-29-25-23(21)18(12-30-25)17-4-7-32(2)8-5-17/h3-4,6,9-10,12,33H,5,7-8,11,13-15H2,1-2H3,(H,29,30)
InChIKeyDUTDIXJYZNTBKL-UHFFFAOYSA-N
XLogP4.32
TPSA82.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[[3,5-difluoro-4-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol with MolForge

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Launch Full Analysis

Related Compounds

[2-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
CID 167560708
[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
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
[2-[[4-[[3-(2-cyclopropylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluorophenyl]methyl]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol
CID 167695631
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
[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
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
[(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
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
[(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
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 68603046
[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 [2-[[3,5-difluoro-4-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol?
The IUPAC name of [2-[[3,5-difluoro-4-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol (CID 167562207) is [2-[[3,5-difluoro-4-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol.
What is the SMILES notation for [2-[[3,5-difluoro-4-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol?
The canonical SMILES for [2-[[3,5-difluoro-4-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol is CN1CC=C(c2c[nH]c3nccc(Oc4c(F)cc(CC5=NCC(C)(CO)CO5)cc4F)c23)CC1.
What is the InChIKey of [2-[[3,5-difluoro-4-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol?
The InChIKey is DUTDIXJYZNTBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N4O3/c1-26(14-33)13-31-22(34-15-26)11-16-9-19(27)24(20(28)10-16)35-21-3-6-29-25-23(21)18(12-30-25)17-4-7-32(2)8-5-17/h3-4,6,9-10,12,33H,5,7-8,11,13-15H2,1-2H3,(H,29,30).
What are the key properties of [2-[[3,5-difluoro-4-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol?
[2-[[3,5-difluoro-4-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol has a molecular weight of 482.53 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3,5-difluoro-4-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol is sourced from PubChem (CID 167562207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).