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

C19H17BrF2N4O3 — CID 137424328

IUPAC[2-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluoroanilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
SMILESCC1(CO)CN=C(Nc2cc(F)c(Oc3ccnc4[nH]cc(Br)c34)c(F)c2)OC1
InChIInChI=1S/C19H17BrF2N4O3/c1-19(8-27)7-25-18(28-9-19)26-10-4-12(21)16(13(22)5-10)29-14-2-3-23-17-15(14)11(20)6-24-17/h2-6,27H,7-9H2,1H3,(H,23,24)(H,25,26)
InChIKeyYOHPHIONBAESLI-UHFFFAOYSA-N
MW467.27 g/mol
LogP4.19
Rot. Bonds4

About [2-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluoroanilino]-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-difluoroanilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol (PubChem CID 137424328) has the molecular formula C19H17BrF2N4O3 and a molecular weight of 467.27 g/mol. Its IUPAC name is [2-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluoroanilino]-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-difluoroanilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
PubChem CID137424328
Molecular FormulaC19H17BrF2N4O3
Molecular Weight467.27 g/mol
Exact Mass466.05
IUPAC Name[2-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluoroanilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
SMILESCC1(CO)CN=C(Nc2cc(F)c(Oc3ccnc4[nH]cc(Br)c34)c(F)c2)OC1
InChIInChI=1S/C19H17BrF2N4O3/c1-19(8-27)7-25-18(28-9-19)26-10-4-12(21)16(13(22)5-10)29-14-2-3-23-17-15(14)11(20)6-24-17/h2-6,27H,7-9H2,1H3,(H,23,24)(H,25,26)
InChIKeyYOHPHIONBAESLI-UHFFFAOYSA-N
XLogP4.19
TPSA91.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.27
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluoroanilino]-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-difluoroanilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol (CID 137424328) is [2-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluoroanilino]-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-difluoroanilino]-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-difluoroanilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol is CC1(CO)CN=C(Nc2cc(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-difluoroanilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol?
The InChIKey is YOHPHIONBAESLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF2N4O3/c1-19(8-27)7-25-18(28-9-19)26-10-4-12(21)16(13(22)5-10)29-14-2-3-23-17-15(14)11(20)6-24-17/h2-6,27H,7-9H2,1H3,(H,23,24)(H,25,26).
What are the key properties of [2-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluoroanilino]-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-difluoroanilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol has a molecular weight of 467.27 g/mol, XLogP of 4.19, 4 rotatable bonds, 3 hydrogen bond donors, and 6 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-difluoroanilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol is sourced from PubChem (CID 137424328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).