(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-(2,2,2-trifluoroethoxy)phenyl]methanol

C21H16F3N3O2 — CID 58087491

IUPAC(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-(2,2,2-trifluoroethoxy)phenyl]methanol
SMILESOC(c1ccccc1OCC(F)(F)F)c1c[nH]c2ncc(-c3cccnc3)cc12
InChIInChI=1S/C21H16F3N3O2/c22-21(23,24)12-29-18-6-2-1-5-15(18)19(28)17-11-27-20-16(17)8-14(10-26-20)13-4-3-7-25-9-13/h1-11,19,28H,12H2,(H,26,27)
InChIKeyMKHWQXMYBSUDLH-UHFFFAOYSA-N
MW399.37 g/mol
LogP4.65
Rot. Bonds5

About (5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-(2,2,2-trifluoroethoxy)phenyl]methanol

(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-(2,2,2-trifluoroethoxy)phenyl]methanol (PubChem CID 58087491) has the molecular formula C21H16F3N3O2 and a molecular weight of 399.37 g/mol. Its IUPAC name is (5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-(2,2,2-trifluoroethoxy)phenyl]methanol.

Molecular Properties

Compound Name(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-(2,2,2-trifluoroethoxy)phenyl]methanol
PubChem CID58087491
Molecular FormulaC21H16F3N3O2
Molecular Weight399.37 g/mol
Exact Mass399.12
IUPAC Name(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-(2,2,2-trifluoroethoxy)phenyl]methanol
SMILESOC(c1ccccc1OCC(F)(F)F)c1c[nH]c2ncc(-c3cccnc3)cc12
InChIInChI=1S/C21H16F3N3O2/c22-21(23,24)12-29-18-6-2-1-5-15(18)19(28)17-11-27-20-16(17)8-14(10-26-20)13-4-3-7-25-9-13/h1-11,19,28H,12H2,(H,26,27)
InChIKeyMKHWQXMYBSUDLH-UHFFFAOYSA-N
XLogP4.65
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-(2,2,2-trifluoroethoxy)phenyl]methanol?
The IUPAC name of (5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-(2,2,2-trifluoroethoxy)phenyl]methanol (CID 58087491) is (5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-(2,2,2-trifluoroethoxy)phenyl]methanol.
What is the SMILES notation for (5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-(2,2,2-trifluoroethoxy)phenyl]methanol?
The canonical SMILES for (5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-(2,2,2-trifluoroethoxy)phenyl]methanol is OC(c1ccccc1OCC(F)(F)F)c1c[nH]c2ncc(-c3cccnc3)cc12.
What is the InChIKey of (5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-(2,2,2-trifluoroethoxy)phenyl]methanol?
The InChIKey is MKHWQXMYBSUDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2/c22-21(23,24)12-29-18-6-2-1-5-15(18)19(28)17-11-27-20-16(17)8-14(10-26-20)13-4-3-7-25-9-13/h1-11,19,28H,12H2,(H,26,27).
What are the key properties of (5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-(2,2,2-trifluoroethoxy)phenyl]methanol?
(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-(2,2,2-trifluoroethoxy)phenyl]methanol has a molecular weight of 399.37 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-(2,2,2-trifluoroethoxy)phenyl]methanol is sourced from PubChem (CID 58087491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).