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

C18H13F5N4O3 — CID 137424178

IUPAC[2-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-4,5-dihydro-1,3-oxazol-4-yl]methanol
SMILESOCC1COC(Nc2cc(F)c(Oc3ccnc4[nH]cc(C(F)(F)F)c34)c(F)c2)=N1
InChIInChI=1S/C18H13F5N4O3/c19-11-3-8(26-17-27-9(6-28)7-29-17)4-12(20)15(11)30-13-1-2-24-16-14(13)10(5-25-16)18(21,22)23/h1-5,9,28H,6-7H2,(H,24,25)(H,26,27)
InChIKeyMXTOTBZGOWGJHH-UHFFFAOYSA-N
MW428.32 g/mol
LogP3.81
Rot. Bonds4

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

[2-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-4,5-dihydro-1,3-oxazol-4-yl]methanol (PubChem CID 137424178) has the molecular formula C18H13F5N4O3 and a molecular weight of 428.32 g/mol. Its IUPAC name is [2-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-4,5-dihydro-1,3-oxazol-4-yl]methanol.

Molecular Properties

Compound Name[2-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-4,5-dihydro-1,3-oxazol-4-yl]methanol
PubChem CID137424178
Molecular FormulaC18H13F5N4O3
Molecular Weight428.32 g/mol
Exact Mass428.09
IUPAC Name[2-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-4,5-dihydro-1,3-oxazol-4-yl]methanol
SMILESOCC1COC(Nc2cc(F)c(Oc3ccnc4[nH]cc(C(F)(F)F)c34)c(F)c2)=N1
InChIInChI=1S/C18H13F5N4O3/c19-11-3-8(26-17-27-9(6-28)7-29-17)4-12(20)15(11)30-13-1-2-24-16-14(13)10(5-25-16)18(21,22)23/h1-5,9,28H,6-7H2,(H,24,25)(H,26,27)
InChIKeyMXTOTBZGOWGJHH-UHFFFAOYSA-N
XLogP3.81
TPSA91.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-4,5-dihydro-1,3-oxazol-4-yl]methanol?
The IUPAC name of [2-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-4,5-dihydro-1,3-oxazol-4-yl]methanol (CID 137424178) is [2-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-4,5-dihydro-1,3-oxazol-4-yl]methanol.
What is the SMILES notation for [2-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-4,5-dihydro-1,3-oxazol-4-yl]methanol?
The canonical SMILES for [2-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-4,5-dihydro-1,3-oxazol-4-yl]methanol is OCC1COC(Nc2cc(F)c(Oc3ccnc4[nH]cc(C(F)(F)F)c34)c(F)c2)=N1.
What is the InChIKey of [2-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-4,5-dihydro-1,3-oxazol-4-yl]methanol?
The InChIKey is MXTOTBZGOWGJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F5N4O3/c19-11-3-8(26-17-27-9(6-28)7-29-17)4-12(20)15(11)30-13-1-2-24-16-14(13)10(5-25-16)18(21,22)23/h1-5,9,28H,6-7H2,(H,24,25)(H,26,27).
What are the key properties of [2-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-4,5-dihydro-1,3-oxazol-4-yl]methanol?
[2-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-4,5-dihydro-1,3-oxazol-4-yl]methanol has a molecular weight of 428.32 g/mol, XLogP of 3.81, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-4,5-dihydro-1,3-oxazol-4-yl]methanol is sourced from PubChem (CID 137424178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).