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

C26H21F5N6O4 — CID 151986381

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

6-(2,2-difluoroethoxy)-2-[[3-[2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile (PubChem CID 151986381) has the molecular formula C26H21F5N6O4 and a molecular weight of 576.48 g/mol. Its IUPAC name is 6-(2,2-difluoroethoxy)-2-[[3-[2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-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-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile
• PubChem CID: 151986381
• Molecular Formula: C26H21F5N6O4
• Molecular Weight: 576.48 g/mol
• Exact Mass: 576.15
• IUPAC Name: 6-(2,2-difluoroethoxy)-2-[[3-[2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile
• SMILES: N#Cc1cc2[nH]c(Cc3nn(CC(=O)N4CCC(O)(C(F)(F)F)C4)c(=O)c4ccccc34)nc2cc1OCC(F)F
• InChI: InChI=1S/C26H21F5N6O4/c27-21(28)12-41-20-8-19-18(7-14(20)10-32)33-22(34-19)9-17-15-3-1-2-4-16(15)24(39)37(35-17)11-23(38)36-6-5-25(40,13-36)26(29,30)31/h1-4,7-8,21,40H,5-6,9,11-13H2,(H,33,34)
• InChIKey: UDSZNRXYOZZGDX-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 137.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.48
LogP ≤ 5	2.90
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-(trifluoromethyl)pyrrolidin-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-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile (CID 151986381) is 6-(2,2-difluoroethoxy)-2-[[3-[2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-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-(trifluoromethyl)pyrrolidin-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-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile is N#Cc1cc2[nH]c(Cc3nn(CC(=O)N4CCC(O)(C(F)(F)F)C4)c(=O)c4ccccc34)nc2cc1OCC(F)F.

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

The InChIKey is UDSZNRXYOZZGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F5N6O4/c27-21(28)12-41-20-8-19-18(7-14(20)10-32)33-22(34-19)9-17-15-3-1-2-4-16(15)24(39)37(35-17)11-23(38)36-6-5-25(40,13-36)26(29,30)31/h1-4,7-8,21,40H,5-6,9,11-13H2,(H,33,34).

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

6-(2,2-difluoroethoxy)-2-[[3-[2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 576.48 g/mol, XLogP of 2.90, 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-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 151986381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).