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

C24H23F3N6O3 — CID 137424246

IUPAC[2-[4-[[3-(2-ethyl-5-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol
SMILESCCn1nc(C)cc1-c1c[nH]c2nccc(Oc3c(F)cc(NC4=NCC(F)(CO)CO4)cc3F)c12
InChIInChI=1S/C24H23F3N6O3/c1-3-33-18(6-13(2)32-33)15-9-29-22-20(15)19(4-5-28-22)36-21-16(25)7-14(8-17(21)26)31-23-30-10-24(27,11-34)12-35-23/h4-9,34H,3,10-12H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyKUZYTJMSEYJDPT-UHFFFAOYSA-N
MW500.48 g/mol
LogP4.32
Rot. Bonds6

About [2-[4-[[3-(2-ethyl-5-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol

[2-[4-[[3-(2-ethyl-5-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol (PubChem CID 137424246) has the molecular formula C24H23F3N6O3 and a molecular weight of 500.48 g/mol. Its IUPAC name is [2-[4-[[3-(2-ethyl-5-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol.

Molecular Properties

Compound Name[2-[4-[[3-(2-ethyl-5-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol
PubChem CID137424246
Molecular FormulaC24H23F3N6O3
Molecular Weight500.48 g/mol
Exact Mass500.18
IUPAC Name[2-[4-[[3-(2-ethyl-5-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol
SMILESCCn1nc(C)cc1-c1c[nH]c2nccc(Oc3c(F)cc(NC4=NCC(F)(CO)CO4)cc3F)c12
InChIInChI=1S/C24H23F3N6O3/c1-3-33-18(6-13(2)32-33)15-9-29-22-20(15)19(4-5-28-22)36-21-16(25)7-14(8-17(21)26)31-23-30-10-24(27,11-34)12-35-23/h4-9,34H,3,10-12H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyKUZYTJMSEYJDPT-UHFFFAOYSA-N
XLogP4.32
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.48
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [2-[4-[[3-(2-ethyl-5-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-fluoro-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-(2-ethyl-5-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol?
The IUPAC name of [2-[4-[[3-(2-ethyl-5-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol (CID 137424246) is [2-[4-[[3-(2-ethyl-5-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol.
What is the SMILES notation for [2-[4-[[3-(2-ethyl-5-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol?
The canonical SMILES for [2-[4-[[3-(2-ethyl-5-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol is CCn1nc(C)cc1-c1c[nH]c2nccc(Oc3c(F)cc(NC4=NCC(F)(CO)CO4)cc3F)c12.
What is the InChIKey of [2-[4-[[3-(2-ethyl-5-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol?
The InChIKey is KUZYTJMSEYJDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O3/c1-3-33-18(6-13(2)32-33)15-9-29-22-20(15)19(4-5-28-22)36-21-16(25)7-14(8-17(21)26)31-23-30-10-24(27,11-34)12-35-23/h4-9,34H,3,10-12H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of [2-[4-[[3-(2-ethyl-5-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol?
[2-[4-[[3-(2-ethyl-5-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol has a molecular weight of 500.48 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[3-(2-ethyl-5-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol is sourced from PubChem (CID 137424246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).