[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanol

C20H17F3N4O3 — CID 86267507

IUPAC[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanol
SMILESCc1noc(C)c1-c1cnc2[nH]cc(C(O)c3ccc(OCC(F)(F)F)nc3)c2c1
InChIInChI=1S/C20H17F3N4O3/c1-10-17(11(2)30-27-10)13-5-14-15(8-26-19(14)25-7-13)18(28)12-3-4-16(24-6-12)29-9-20(21,22)23/h3-8,18,28H,9H2,1-2H3,(H,25,26)
InChIKeyZIWAAFIGHOIPJD-UHFFFAOYSA-N
MW418.38 g/mol
LogP4.25
Rot. Bonds5

About [5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanol

[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanol (PubChem CID 86267507) has the molecular formula C20H17F3N4O3 and a molecular weight of 418.38 g/mol. Its IUPAC name is [5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanol
PubChem CID86267507
Molecular FormulaC20H17F3N4O3
Molecular Weight418.38 g/mol
Exact Mass418.13
IUPAC Name[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanol
SMILESCc1noc(C)c1-c1cnc2[nH]cc(C(O)c3ccc(OCC(F)(F)F)nc3)c2c1
InChIInChI=1S/C20H17F3N4O3/c1-10-17(11(2)30-27-10)13-5-14-15(8-26-19(14)25-7-13)18(28)12-3-4-16(24-6-12)29-9-20(21,22)23/h3-8,18,28H,9H2,1-2H3,(H,25,26)
InChIKeyZIWAAFIGHOIPJD-UHFFFAOYSA-N
XLogP4.25
TPSA97.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanol?
The IUPAC name of [5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanol (CID 86267507) is [5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanol.
What is the SMILES notation for [5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanol?
The canonical SMILES for [5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanol is Cc1noc(C)c1-c1cnc2[nH]cc(C(O)c3ccc(OCC(F)(F)F)nc3)c2c1.
What is the InChIKey of [5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanol?
The InChIKey is ZIWAAFIGHOIPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3/c1-10-17(11(2)30-27-10)13-5-14-15(8-26-19(14)25-7-13)18(28)12-3-4-16(24-6-12)29-9-20(21,22)23/h3-8,18,28H,9H2,1-2H3,(H,25,26).
What are the key properties of [5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanol?
[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanol has a molecular weight of 418.38 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanol is sourced from PubChem (CID 86267507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).