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

C25H22F6N6O3 — CID 137424144

IUPAC[2-[3,5-difluoro-4-[[3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol
SMILESCC(C)n1nc(C(F)(F)F)cc1-c1c[nH]c2nccc(Oc3c(F)cc(NC4=NCC(F)(CO)CO4)cc3F)c12
InChIInChI=1S/C25H22F6N6O3/c1-12(2)37-17(7-19(36-37)25(29,30)31)14-8-33-22-20(14)18(3-4-32-22)40-21-15(26)5-13(6-16(21)27)35-23-34-9-24(28,10-38)11-39-23/h3-8,12,38H,9-11H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyJRMGQOIOJQMEHS-UHFFFAOYSA-N
MW568.48 g/mol
LogP5.60
Rot. Bonds6

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

[2-[3,5-difluoro-4-[[3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol (PubChem CID 137424144) has the molecular formula C25H22F6N6O3 and a molecular weight of 568.48 g/mol. Its IUPAC name is [2-[3,5-difluoro-4-[[3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol.

Molecular Properties

Compound Name[2-[3,5-difluoro-4-[[3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol
PubChem CID137424144
Molecular FormulaC25H22F6N6O3
Molecular Weight568.48 g/mol
Exact Mass568.17
IUPAC Name[2-[3,5-difluoro-4-[[3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol
SMILESCC(C)n1nc(C(F)(F)F)cc1-c1c[nH]c2nccc(Oc3c(F)cc(NC4=NCC(F)(CO)CO4)cc3F)c12
InChIInChI=1S/C25H22F6N6O3/c1-12(2)37-17(7-19(36-37)25(29,30)31)14-8-33-22-20(14)18(3-4-32-22)40-21-15(26)5-13(6-16(21)27)35-23-34-9-24(28,10-38)11-39-23/h3-8,12,38H,9-11H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyJRMGQOIOJQMEHS-UHFFFAOYSA-N
XLogP5.60
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.48
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [2-[3,5-difluoro-4-[[3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-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-[3,5-difluoro-4-[[3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol?
The IUPAC name of [2-[3,5-difluoro-4-[[3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol (CID 137424144) is [2-[3,5-difluoro-4-[[3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol.
What is the SMILES notation for [2-[3,5-difluoro-4-[[3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol?
The canonical SMILES for [2-[3,5-difluoro-4-[[3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol is CC(C)n1nc(C(F)(F)F)cc1-c1c[nH]c2nccc(Oc3c(F)cc(NC4=NCC(F)(CO)CO4)cc3F)c12.
What is the InChIKey of [2-[3,5-difluoro-4-[[3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol?
The InChIKey is JRMGQOIOJQMEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F6N6O3/c1-12(2)37-17(7-19(36-37)25(29,30)31)14-8-33-22-20(14)18(3-4-32-22)40-21-15(26)5-13(6-16(21)27)35-23-34-9-24(28,10-38)11-39-23/h3-8,12,38H,9-11H2,1-2H3,(H,32,33)(H,34,35).
What are the key properties of [2-[3,5-difluoro-4-[[3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol?
[2-[3,5-difluoro-4-[[3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol has a molecular weight of 568.48 g/mol, XLogP of 5.60, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,5-difluoro-4-[[3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol is sourced from PubChem (CID 137424144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).