2-[8-(difluoromethoxy)-6-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetonitrile

C29H27F2N5O3 — CID 178067649

About 2-[8-(difluoromethoxy)-6-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetonitrile

2-[8-(difluoromethoxy)-6-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetonitrile (PubChem CID 178067649) has the molecular formula C29H27F2N5O3 and a molecular weight of 531.56 g/mol. Its IUPAC name is 2-[8-(difluoromethoxy)-6-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[8-(difluoromethoxy)-6-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetonitrile
• PubChem CID: 178067649
• Molecular Formula: C29H27F2N5O3
• Molecular Weight: 531.56 g/mol
• Exact Mass: 531.21
• IUPAC Name: 2-[8-(difluoromethoxy)-6-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetonitrile
• SMILES: CN1CCC(n2cc(-c3ccc4c(-c5cc6c(c(OC(F)F)c5)C(=O)N(CC#N)CC6)coc4c3)cn2)CC1
• InChI: InChI=1S/C29H27F2N5O3/c1-34-8-5-22(6-9-34)36-16-21(15-33-36)18-2-3-23-24(17-38-25(23)13-18)20-12-19-4-10-35(11-7-32)28(37)27(19)26(14-20)39-29(30)31/h2-3,12-17,22,29H,4-6,8-11H2,1H3
• InChIKey: DUVNINFACLSRCZ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 87.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.56
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[8-(difluoromethoxy)-6-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetonitrile?

The IUPAC name of 2-[8-(difluoromethoxy)-6-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetonitrile (CID 178067649) is 2-[8-(difluoromethoxy)-6-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetonitrile.

What is the SMILES notation for 2-[8-(difluoromethoxy)-6-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetonitrile?

The canonical SMILES for 2-[8-(difluoromethoxy)-6-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetonitrile is CN1CCC(n2cc(-c3ccc4c(-c5cc6c(c(OC(F)F)c5)C(=O)N(CC#N)CC6)coc4c3)cn2)CC1.

What is the InChIKey of 2-[8-(difluoromethoxy)-6-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetonitrile?

The InChIKey is DUVNINFACLSRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O3/c1-34-8-5-22(6-9-34)36-16-21(15-33-36)18-2-3-23-24(17-38-25(23)13-18)20-12-19-4-10-35(11-7-32)28(37)27(19)26(14-20)39-29(30)31/h2-3,12-17,22,29H,4-6,8-11H2,1H3.

What are the key properties of 2-[8-(difluoromethoxy)-6-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetonitrile?

2-[8-(difluoromethoxy)-6-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetonitrile has a molecular weight of 531.56 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(difluoromethoxy)-6-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1-benzofuran-3-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetonitrile is sourced from PubChem (CID 178067649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).