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

C20H18BrF2N3O3 — CID 167609421

IUPAC[2-[[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
SMILESCC1(CO)CN=C(Cc2cc(F)c(Oc3ccnc4[nH]cc(Br)c34)c(F)c2)OC1
InChIInChI=1S/C20H18BrF2N3O3/c1-20(9-27)8-26-16(28-10-20)6-11-4-13(22)18(14(23)5-11)29-15-2-3-24-19-17(15)12(21)7-25-19/h2-5,7,27H,6,8-10H2,1H3,(H,24,25)
InChIKeyKVHOVZAMUOHOLO-UHFFFAOYSA-N
MW466.28 g/mol
LogP4.37
Rot. Bonds5

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

[2-[[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol (PubChem CID 167609421) has the molecular formula C20H18BrF2N3O3 and a molecular weight of 466.28 g/mol. Its IUPAC name is [2-[[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol.

Molecular Properties

Compound Name[2-[[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
PubChem CID167609421
Molecular FormulaC20H18BrF2N3O3
Molecular Weight466.28 g/mol
Exact Mass465.05
IUPAC Name[2-[[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
SMILESCC1(CO)CN=C(Cc2cc(F)c(Oc3ccnc4[nH]cc(Br)c34)c(F)c2)OC1
InChIInChI=1S/C20H18BrF2N3O3/c1-20(9-27)8-26-16(28-10-20)6-11-4-13(22)18(14(23)5-11)29-15-2-3-24-19-17(15)12(21)7-25-19/h2-5,7,27H,6,8-10H2,1H3,(H,24,25)
InChIKeyKVHOVZAMUOHOLO-UHFFFAOYSA-N
XLogP4.37
TPSA79.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.28
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-butoxy-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 10833355
4-butoxy-2-(4-fluorophenyl)-6-methoxy-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine
CID 44341384
Hpk1-IN-27
CID 137424167
US9796708, Example 1232
CID 90419511
US9796708, Example 602
CID 90419848
US9796708, Example 1037
CID 90420356
US9796708, Example 621
CID 90420978
US11427578, Example 52
CID 137424172
US11427578, Example 37
CID 137424185
US11427578, Example 90
CID 137424212
US11427578, Example 15
CID 137424328
US11427578, Example 2
CID 137424384

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol?
The IUPAC name of [2-[[4-[(3-bromo-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 167609421) is [2-[[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol.
What is the SMILES notation for [2-[[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol?
The canonical SMILES for [2-[[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol is CC1(CO)CN=C(Cc2cc(F)c(Oc3ccnc4[nH]cc(Br)c34)c(F)c2)OC1.
What is the InChIKey of [2-[[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol?
The InChIKey is KVHOVZAMUOHOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF2N3O3/c1-20(9-27)8-26-16(28-10-20)6-11-4-13(22)18(14(23)5-11)29-15-2-3-24-19-17(15)12(21)7-25-19/h2-5,7,27H,6,8-10H2,1H3,(H,24,25).
What are the key properties of [2-[[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol?
[2-[[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol has a molecular weight of 466.28 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol is sourced from PubChem (CID 167609421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).