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

C19H14F6N4O3 — CID 137424172

IUPAC[(5S)-2-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol
SMILESOC[C@@]1(F)CN=C(Nc2cc(F)c(Oc3ccnc4[nH]cc(C(F)(F)F)c34)c(F)c2)OC1
InChIInChI=1S/C19H14F6N4O3/c20-11-3-9(29-17-28-6-18(22,7-30)8-31-17)4-12(21)15(11)32-13-1-2-26-16-14(13)10(5-27-16)19(23,24)25/h1-5,30H,6-8H2,(H,26,27)(H,28,29)/t18-/m0/s1
InChIKeyPYDVLJUXRPAWOU-SFHVURJKSA-N
MW460.33 g/mol
LogP4.15
Rot. Bonds4

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

[(5S)-2-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol (PubChem CID 137424172) has the molecular formula C19H14F6N4O3 and a molecular weight of 460.33 g/mol. Its IUPAC name is [(5S)-2-[3,5-difluoro-4-[[3-(trifluoromethyl)-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[(5S)-2-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol
PubChem CID137424172
Molecular FormulaC19H14F6N4O3
Molecular Weight460.33 g/mol
Exact Mass460.10
IUPAC Name[(5S)-2-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol
SMILESOC[C@@]1(F)CN=C(Nc2cc(F)c(Oc3ccnc4[nH]cc(C(F)(F)F)c34)c(F)c2)OC1
InChIInChI=1S/C19H14F6N4O3/c20-11-3-9(29-17-28-6-18(22,7-30)8-31-17)4-12(21)15(11)32-13-1-2-26-16-14(13)10(5-27-16)19(23,24)25/h1-5,30H,6-8H2,(H,26,27)(H,28,29)/t18-/m0/s1
InChIKeyPYDVLJUXRPAWOU-SFHVURJKSA-N
XLogP4.15
TPSA91.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(5S)-2-[3,5-difluoro-4-[[3-(trifluoromethyl)-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 [(5S)-2-[3,5-difluoro-4-[[3-(trifluoromethyl)-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 [(5S)-2-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol (CID 137424172) is [(5S)-2-[3,5-difluoro-4-[[3-(trifluoromethyl)-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 [(5S)-2-[3,5-difluoro-4-[[3-(trifluoromethyl)-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 [(5S)-2-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol is OC[C@@]1(F)CN=C(Nc2cc(F)c(Oc3ccnc4[nH]cc(C(F)(F)F)c34)c(F)c2)OC1.
What is the InChIKey of [(5S)-2-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol?
The InChIKey is PYDVLJUXRPAWOU-SFHVURJKSA-N. The full InChI is InChI=1S/C19H14F6N4O3/c20-11-3-9(29-17-28-6-18(22,7-30)8-31-17)4-12(21)15(11)32-13-1-2-26-16-14(13)10(5-27-16)19(23,24)25/h1-5,30H,6-8H2,(H,26,27)(H,28,29)/t18-/m0/s1.
What are the key properties of [(5S)-2-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol?
[(5S)-2-[3,5-difluoro-4-[[3-(trifluoromethyl)-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 460.33 g/mol, XLogP of 4.15, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-2-[3,5-difluoro-4-[[3-(trifluoromethyl)-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 137424172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).