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

C24H20F6N6O3 — CID 137424448

IUPAC[2-[4-[[3-[1-ethyl-3-(trifluoromethyl)pyrazol-5-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(F)(F)F)cc1-c1c[nH]c2nccc(Oc3c(F)cc(NC4=NCC(F)(CO)CO4)cc3F)c12
InChIInChI=1S/C24H20F6N6O3/c1-2-36-16(7-18(35-36)24(28,29)30)13-8-32-21-19(13)17(3-4-31-21)39-20-14(25)5-12(6-15(20)26)34-22-33-9-23(27,10-37)11-38-22/h3-8,37H,2,9-11H2,1H3,(H,31,32)(H,33,34)
InChIKeyDYJBZAICOITMMO-UHFFFAOYSA-N
MW554.45 g/mol
LogP5.03
Rot. Bonds6

About [2-[4-[[3-[1-ethyl-3-(trifluoromethyl)pyrazol-5-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-[1-ethyl-3-(trifluoromethyl)pyrazol-5-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 137424448) has the molecular formula C24H20F6N6O3 and a molecular weight of 554.45 g/mol. Its IUPAC name is [2-[4-[[3-[1-ethyl-3-(trifluoromethyl)pyrazol-5-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-[1-ethyl-3-(trifluoromethyl)pyrazol-5-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 CID137424448
Molecular FormulaC24H20F6N6O3
Molecular Weight554.45 g/mol
Exact Mass554.15
IUPAC Name[2-[4-[[3-[1-ethyl-3-(trifluoromethyl)pyrazol-5-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(F)(F)F)cc1-c1c[nH]c2nccc(Oc3c(F)cc(NC4=NCC(F)(CO)CO4)cc3F)c12
InChIInChI=1S/C24H20F6N6O3/c1-2-36-16(7-18(35-36)24(28,29)30)13-8-32-21-19(13)17(3-4-31-21)39-20-14(25)5-12(6-15(20)26)34-22-33-9-23(27,10-37)11-38-22/h3-8,37H,2,9-11H2,1H3,(H,31,32)(H,33,34)
InChIKeyDYJBZAICOITMMO-UHFFFAOYSA-N
XLogP5.03
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.45
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [2-[4-[[3-[1-ethyl-3-(trifluoromethyl)pyrazol-5-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-[1-ethyl-3-(trifluoromethyl)pyrazol-5-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-[1-ethyl-3-(trifluoromethyl)pyrazol-5-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 137424448) is [2-[4-[[3-[1-ethyl-3-(trifluoromethyl)pyrazol-5-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-[1-ethyl-3-(trifluoromethyl)pyrazol-5-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-[1-ethyl-3-(trifluoromethyl)pyrazol-5-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(F)(F)F)cc1-c1c[nH]c2nccc(Oc3c(F)cc(NC4=NCC(F)(CO)CO4)cc3F)c12.
What is the InChIKey of [2-[4-[[3-[1-ethyl-3-(trifluoromethyl)pyrazol-5-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 DYJBZAICOITMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F6N6O3/c1-2-36-16(7-18(35-36)24(28,29)30)13-8-32-21-19(13)17(3-4-31-21)39-20-14(25)5-12(6-15(20)26)34-22-33-9-23(27,10-37)11-38-22/h3-8,37H,2,9-11H2,1H3,(H,31,32)(H,33,34).
What are the key properties of [2-[4-[[3-[1-ethyl-3-(trifluoromethyl)pyrazol-5-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-[1-ethyl-3-(trifluoromethyl)pyrazol-5-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 554.45 g/mol, XLogP of 5.03, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[3-[1-ethyl-3-(trifluoromethyl)pyrazol-5-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 137424448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).