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

C27H26F2N6O4 — CID 151922923

IUPAC6-(2,2-difluoroethoxy)-2-[[3-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile
SMILESCC1(C)CN(C(=O)Cn2nc(Cc3nc4cc(OCC(F)F)c(C#N)cc4[nH]3)c3ccccc3c2=O)CCO1
InChIInChI=1S/C27H26F2N6O4/c1-27(2)15-34(7-8-39-27)25(36)13-35-26(37)18-6-4-3-5-17(18)19(33-35)11-24-31-20-9-16(12-30)22(10-21(20)32-24)38-14-23(28)29/h3-6,9-10,23H,7-8,11,13-15H2,1-2H3,(H,31,32)
InChIKeySXDHJKWJOMFSRZ-UHFFFAOYSA-N
MW536.54 g/mol
LogP3.02
Rot. Bonds7

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

6-(2,2-difluoroethoxy)-2-[[3-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile (PubChem CID 151922923) has the molecular formula C27H26F2N6O4 and a molecular weight of 536.54 g/mol. Its IUPAC name is 6-(2,2-difluoroethoxy)-2-[[3-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name6-(2,2-difluoroethoxy)-2-[[3-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile
PubChem CID151922923
Molecular FormulaC27H26F2N6O4
Molecular Weight536.54 g/mol
Exact Mass536.20
IUPAC Name6-(2,2-difluoroethoxy)-2-[[3-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile
SMILESCC1(C)CN(C(=O)Cn2nc(Cc3nc4cc(OCC(F)F)c(C#N)cc4[nH]3)c3ccccc3c2=O)CCO1
InChIInChI=1S/C27H26F2N6O4/c1-27(2)15-34(7-8-39-27)25(36)13-35-26(37)18-6-4-3-5-17(18)19(33-35)11-24-31-20-9-16(12-30)22(10-21(20)32-24)38-14-23(28)29/h3-6,9-10,23H,7-8,11,13-15H2,1-2H3,(H,31,32)
InChIKeySXDHJKWJOMFSRZ-UHFFFAOYSA-N
XLogP3.02
TPSA126.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.54
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-(2,2-difluoroethoxy)-2-[[3-(2-morpholin-4-yl-2-oxoethyl)-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile
CID 151170011
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
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
6-(2,2-difluoroethoxy)-2-[[3-[2-(4-ethylsulfonylpiperidin-1-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile
CID 147813481
6-(2,2-difluoroethoxy)-2-[[3-[2-(8-oxa-5-azaspiro[3.5]nonan-5-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile
CID 150686668
2-[[8-cyclopropyl-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxophthalazin-1-yl]methyl]-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carbonitrile
CID 150200497
2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide
CID 150360450
6-(2,2-difluoroethoxy)-2-[[3-(5-hydroxy-6,6-dimethyl-2-oxoheptyl)-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile
CID 158407152
2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-cyanoethyl)-N-cyclopropylacetamide
CID 152656612
2-[3-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]azetidin-1-yl]acetic acid
CID 148974028
2-[4-[[6-cyano-5-(2-fluoropropoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylacetamide
CID 166812605
2-[4-[[6-cyano-5-(2-fluoropent-4-enoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-hydroxy-3,3-dimethylbutyl)acetamide
CID 166812626

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-difluoroethoxy)-2-[[3-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 6-(2,2-difluoroethoxy)-2-[[3-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile (CID 151922923) is 6-(2,2-difluoroethoxy)-2-[[3-[2-(2,2-dimethylmorpholin-4-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-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 6-(2,2-difluoroethoxy)-2-[[3-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile is CC1(C)CN(C(=O)Cn2nc(Cc3nc4cc(OCC(F)F)c(C#N)cc4[nH]3)c3ccccc3c2=O)CCO1.
What is the InChIKey of 6-(2,2-difluoroethoxy)-2-[[3-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile?
The InChIKey is SXDHJKWJOMFSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6O4/c1-27(2)15-34(7-8-39-27)25(36)13-35-26(37)18-6-4-3-5-17(18)19(33-35)11-24-31-20-9-16(12-30)22(10-21(20)32-24)38-14-23(28)29/h3-6,9-10,23H,7-8,11,13-15H2,1-2H3,(H,31,32).
What are the key properties of 6-(2,2-difluoroethoxy)-2-[[3-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile?
6-(2,2-difluoroethoxy)-2-[[3-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 536.54 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-difluoroethoxy)-2-[[3-[2-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 151922923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).