6-(2,2-difluoroethoxy)-2-[[3-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile

C26H24F2N6O4 — CID 152643031

About 6-(2,2-difluoroethoxy)-2-[[3-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile

6-(2,2-difluoroethoxy)-2-[[3-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile (PubChem CID 152643031) has the molecular formula C26H24F2N6O4 and a molecular weight of 522.51 g/mol. Its IUPAC name is 6-(2,2-difluoroethoxy)-2-[[3-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

• Compound Name: 6-(2,2-difluoroethoxy)-2-[[3-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile
• PubChem CID: 152643031
• Molecular Formula: C26H24F2N6O4
• Molecular Weight: 522.51 g/mol
• Exact Mass: 522.18
• IUPAC Name: 6-(2,2-difluoroethoxy)-2-[[3-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile
• SMILES: CC1(O)CCN(C(=O)Cn2nc(Cc3nc4cc(OCC(F)F)c(C#N)cc4[nH]3)c3ccccc3c2=O)C1
• InChI: InChI=1S/C26H24F2N6O4/c1-26(37)6-7-33(14-26)24(35)12-34-25(36)17-5-3-2-4-16(17)18(32-34)10-23-30-19-8-15(11-29)21(9-20(19)31-23)38-13-22(27)28/h2-5,8-9,22,37H,6-7,10,12-14H2,1H3,(H,30,31)
• InChIKey: ZFYVFSHQJJXYAF-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 137.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.51
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-difluoroethoxy)-2-[[3-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile?

The IUPAC name of 6-(2,2-difluoroethoxy)-2-[[3-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile (CID 152643031) is 6-(2,2-difluoroethoxy)-2-[[3-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile.

What is the SMILES notation for 6-(2,2-difluoroethoxy)-2-[[3-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile?

The canonical SMILES for 6-(2,2-difluoroethoxy)-2-[[3-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile is CC1(O)CCN(C(=O)Cn2nc(Cc3nc4cc(OCC(F)F)c(C#N)cc4[nH]3)c3ccccc3c2=O)C1.

What is the InChIKey of 6-(2,2-difluoroethoxy)-2-[[3-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile?

The InChIKey is ZFYVFSHQJJXYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N6O4/c1-26(37)6-7-33(14-26)24(35)12-34-25(36)17-5-3-2-4-16(17)18(32-34)10-23-30-19-8-15(11-29)21(9-20(19)31-23)38-13-22(27)28/h2-5,8-9,22,37H,6-7,10,12-14H2,1H3,(H,30,31).

What are the key properties of 6-(2,2-difluoroethoxy)-2-[[3-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile?

6-(2,2-difluoroethoxy)-2-[[3-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 522.51 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,2-difluoroethoxy)-2-[[3-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 152643031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).