5-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-4-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine

C21H20N2O — CID 157260650

IUPAC5-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-4-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
SMILES[2H]C([2H])([2H])c1cc(C)nc2oc3c(-c4ccccn4)ccc(C([2H])(C)C)c3c12
InChIInChI=1S/C21H20N2O/c1-12(2)15-8-9-16(17-7-5-6-10-22-17)20-19(15)18-13(3)11-14(4)23-21(18)24-20/h5-12H,1-4H3/i3D3,12D
InChIKeyIYPWWAIZJBLVHV-ZRJNVTFKSA-N
MW320.43 g/mol
LogP5.78
Rot. Bonds3

About 5-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-4-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine

5-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-4-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 157260650) has the molecular formula C21H20N2O and a molecular weight of 320.43 g/mol. Its IUPAC name is 5-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-4-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name5-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-4-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
PubChem CID157260650
Molecular FormulaC21H20N2O
Molecular Weight320.43 g/mol
Exact Mass320.18
IUPAC Name5-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-4-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
SMILES[2H]C([2H])([2H])c1cc(C)nc2oc3c(-c4ccccn4)ccc(C([2H])(C)C)c3c12
InChIInChI=1S/C21H20N2O/c1-12(2)15-8-9-16(17-7-5-6-10-22-17)20-19(15)18-13(3)11-14(4)23-21(18)24-20/h5-12H,1-4H3/i3D3,12D
InChIKeyIYPWWAIZJBLVHV-ZRJNVTFKSA-N
XLogP5.78
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.43
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-pyridin-2-yl-2,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 122419767
5-[2-[3-[2-[6-[5-[2-[3,5-bis[2-[8-pyridin-2-yl-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-5-yl]phenyl]phenyl]phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]-5-[2-[8-pyridin-2-yl-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-5-yl]phenyl]phenyl]phenyl]-8-pyridin-2-yl-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 153448932
5-methyl-8-pyridin-2-yl-2-(2,4,6-trimethylphenyl)-[1]benzofuro[2,3-b]pyridine
CID 155611770
8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 118880752
2-(1-butan-2-yldibenzofuran-4-yl)pyridine
CID 171576764
5-[2-[3,5-bis[2-(3-fluoro-4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 165149001
tetrakis(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;tris(2-methyl-8-pyridin-2-yl-4,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);2-methyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-4,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(2-phenylpyridine);2-phenyl-5-(trideuteriomethyl)pyridine
CID 159770764
8-pyridin-2-yl-4-(trideuteriomethyl)-[1]benzofuro[2,3-c]pyridine
CID 171721165
2-phenyl-5-(trideuteriomethyl)-8-[4-(trideuteriomethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 155610894
8-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-pyridinyl]-2,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 155610719
2-tert-butyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 157295231
2,4-di(propan-2-yl)-8-pyridin-2-yl-[1]benzofuro[2,3-d]pyrimidine
CID 147893106

Frequently Asked Questions

What is the IUPAC name of 5-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-4-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 5-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-4-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine (CID 157260650) is 5-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-4-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 5-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-4-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 5-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-4-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine is [2H]C([2H])([2H])c1cc(C)nc2oc3c(-c4ccccn4)ccc(C([2H])(C)C)c3c12.
What is the InChIKey of 5-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-4-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?
The InChIKey is IYPWWAIZJBLVHV-ZRJNVTFKSA-N. The full InChI is InChI=1S/C21H20N2O/c1-12(2)15-8-9-16(17-7-5-6-10-22-17)20-19(15)18-13(3)11-14(4)23-21(18)24-20/h5-12H,1-4H3/i3D3,12D.
What are the key properties of 5-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-4-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?
5-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-4-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 320.43 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-4-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 157260650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).