3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-6-[1-(2-methoxyethyl)pyrazol-4-yl]-2-methylindazole-4-carbonitrile

C26H24F2N6O3 — CID 172605943

About 3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-6-[1-(2-methoxyethyl)pyrazol-4-yl]-2-methylindazole-4-carbonitrile

3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-6-[1-(2-methoxyethyl)pyrazol-4-yl]-2-methylindazole-4-carbonitrile (PubChem CID 172605943) has the molecular formula C26H24F2N6O3 and a molecular weight of 506.51 g/mol. Its IUPAC name is 3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-6-[1-(2-methoxyethyl)pyrazol-4-yl]-2-methylindazole-4-carbonitrile.

Molecular Properties

• Compound Name: 3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-6-[1-(2-methoxyethyl)pyrazol-4-yl]-2-methylindazole-4-carbonitrile
• PubChem CID: 172605943
• Molecular Formula: C26H24F2N6O3
• Molecular Weight: 506.51 g/mol
• Exact Mass: 506.19
• IUPAC Name: 3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-6-[1-(2-methoxyethyl)pyrazol-4-yl]-2-methylindazole-4-carbonitrile
• SMILES: COCCn1cc(-c2cc(C#N)c3c(-c4cc(OC(F)F)c5c(c4)[C@@H](C)CNC5=O)n(C)nc3c2)cn1
• InChI: InChI=1S/C26H24F2N6O3/c1-14-11-30-25(35)23-19(14)7-16(9-21(23)37-26(27)28)24-22-17(10-29)6-15(8-20(22)32-33(24)2)18-12-31-34(13-18)4-5-36-3/h6-9,12-14,26H,4-5,11H2,1-3H3,(H,30,35)/t14-/m0/s1
• InChIKey: HDCLVHHBSWVXNZ-AWEZNQCLSA-N
• XLogP: 4.07
• TPSA: 106.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.51
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-6-[1-(2-methoxyethyl)pyrazol-4-yl]-2-methylindazole-4-carbonitrile?

The IUPAC name of 3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-6-[1-(2-methoxyethyl)pyrazol-4-yl]-2-methylindazole-4-carbonitrile (CID 172605943) is 3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-6-[1-(2-methoxyethyl)pyrazol-4-yl]-2-methylindazole-4-carbonitrile.

What is the SMILES notation for 3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-6-[1-(2-methoxyethyl)pyrazol-4-yl]-2-methylindazole-4-carbonitrile?

The canonical SMILES for 3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-6-[1-(2-methoxyethyl)pyrazol-4-yl]-2-methylindazole-4-carbonitrile is COCCn1cc(-c2cc(C#N)c3c(-c4cc(OC(F)F)c5c(c4)[C@@H](C)CNC5=O)n(C)nc3c2)cn1.

What is the InChIKey of 3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-6-[1-(2-methoxyethyl)pyrazol-4-yl]-2-methylindazole-4-carbonitrile?

The InChIKey is HDCLVHHBSWVXNZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H24F2N6O3/c1-14-11-30-25(35)23-19(14)7-16(9-21(23)37-26(27)28)24-22-17(10-29)6-15(8-20(22)32-33(24)2)18-12-31-34(13-18)4-5-36-3/h6-9,12-14,26H,4-5,11H2,1-3H3,(H,30,35)/t14-/m0/s1.

What are the key properties of 3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-6-[1-(2-methoxyethyl)pyrazol-4-yl]-2-methylindazole-4-carbonitrile?

3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-6-[1-(2-methoxyethyl)pyrazol-4-yl]-2-methylindazole-4-carbonitrile has a molecular weight of 506.51 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-6-[1-(2-methoxyethyl)pyrazol-4-yl]-2-methylindazole-4-carbonitrile is sourced from PubChem (CID 172605943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).