3-[3-[4-[3-[8-methoxy-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]-1-benzofuran-6-yl]pyrazol-1-yl]azetidin-1-yl]propanenitrile

C29H26F3N5O3 — CID 178067703

IUPAC3-[3-[4-[3-[8-methoxy-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]-1-benzofuran-6-yl]pyrazol-1-yl]azetidin-1-yl]propanenitrile
SMILESCOc1cc(-c2coc3cc(-c4cnn(C5CN(CCC#N)C5)c4)ccc23)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIInChI=1S/C29H26F3N5O3/c1-39-26-11-20(9-19-5-8-36(17-29(30,31)32)28(38)27(19)26)24-16-40-25-10-18(3-4-23(24)25)21-12-34-37(13-21)22-14-35(15-22)7-2-6-33/h3-4,9-13,16,22H,2,5,7-8,14-15,17H2,1H3
InChIKeyWAXWEUQXYZCABD-UHFFFAOYSA-N
MW549.55 g/mol
LogP5.30
Rot. Bonds7

About 3-[3-[4-[3-[8-methoxy-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]-1-benzofuran-6-yl]pyrazol-1-yl]azetidin-1-yl]propanenitrile

3-[3-[4-[3-[8-methoxy-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]-1-benzofuran-6-yl]pyrazol-1-yl]azetidin-1-yl]propanenitrile (PubChem CID 178067703) has the molecular formula C29H26F3N5O3 and a molecular weight of 549.55 g/mol. Its IUPAC name is 3-[3-[4-[3-[8-methoxy-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]-1-benzofuran-6-yl]pyrazol-1-yl]azetidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[4-[3-[8-methoxy-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]-1-benzofuran-6-yl]pyrazol-1-yl]azetidin-1-yl]propanenitrile
PubChem CID178067703
Molecular FormulaC29H26F3N5O3
Molecular Weight549.55 g/mol
Exact Mass549.20
IUPAC Name3-[3-[4-[3-[8-methoxy-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]-1-benzofuran-6-yl]pyrazol-1-yl]azetidin-1-yl]propanenitrile
SMILESCOc1cc(-c2coc3cc(-c4cnn(C5CN(CCC#N)C5)c4)ccc23)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIInChI=1S/C29H26F3N5O3/c1-39-26-11-20(9-19-5-8-36(17-29(30,31)32)28(38)27(19)26)24-16-40-25-10-18(3-4-23(24)25)21-12-34-37(13-21)22-14-35(15-22)7-2-6-33/h3-4,9-13,16,22H,2,5,7-8,14-15,17H2,1H3
InChIKeyWAXWEUQXYZCABD-UHFFFAOYSA-N
XLogP5.30
TPSA87.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.55
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[3-[4-[3-[8-methoxy-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]-1-benzofuran-6-yl]pyrazol-1-yl]azetidin-1-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[3-[8-methoxy-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]-1-benzofuran-6-yl]pyrazol-1-yl]azetidin-1-yl]propanenitrile?
The IUPAC name of 3-[3-[4-[3-[8-methoxy-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]-1-benzofuran-6-yl]pyrazol-1-yl]azetidin-1-yl]propanenitrile (CID 178067703) is 3-[3-[4-[3-[8-methoxy-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]-1-benzofuran-6-yl]pyrazol-1-yl]azetidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-[4-[3-[8-methoxy-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]-1-benzofuran-6-yl]pyrazol-1-yl]azetidin-1-yl]propanenitrile?
The canonical SMILES for 3-[3-[4-[3-[8-methoxy-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]-1-benzofuran-6-yl]pyrazol-1-yl]azetidin-1-yl]propanenitrile is COc1cc(-c2coc3cc(-c4cnn(C5CN(CCC#N)C5)c4)ccc23)cc2c1C(=O)N(CC(F)(F)F)CC2.
What is the InChIKey of 3-[3-[4-[3-[8-methoxy-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]-1-benzofuran-6-yl]pyrazol-1-yl]azetidin-1-yl]propanenitrile?
The InChIKey is WAXWEUQXYZCABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O3/c1-39-26-11-20(9-19-5-8-36(17-29(30,31)32)28(38)27(19)26)24-16-40-25-10-18(3-4-23(24)25)21-12-34-37(13-21)22-14-35(15-22)7-2-6-33/h3-4,9-13,16,22H,2,5,7-8,14-15,17H2,1H3.
What are the key properties of 3-[3-[4-[3-[8-methoxy-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]-1-benzofuran-6-yl]pyrazol-1-yl]azetidin-1-yl]propanenitrile?
3-[3-[4-[3-[8-methoxy-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]-1-benzofuran-6-yl]pyrazol-1-yl]azetidin-1-yl]propanenitrile has a molecular weight of 549.55 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[3-[8-methoxy-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-6-yl]-1-benzofuran-6-yl]pyrazol-1-yl]azetidin-1-yl]propanenitrile is sourced from PubChem (CID 178067703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).