2-[4-[[5-(2,2-difluoroethoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfonylacetamide

C21H18F3N5O5S — CID 151182920

IUPAC2-[4-[[5-(2,2-difluoroethoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfonylacetamide
SMILESCS(=O)(=O)NC(=O)Cn1nc(Cc2nc3cc(OCC(F)F)c(F)cc3[nH]2)c2ccccc2c1=O
InChIInChI=1S/C21H18F3N5O5S/c1-35(32,33)28-20(30)9-29-21(31)12-5-3-2-4-11(12)14(27-29)8-19-25-15-6-13(22)17(7-16(15)26-19)34-10-18(23)24/h2-7,18H,8-10H2,1H3,(H,25,26)(H,28,30)
InChIKeyNERJZHYOPISWMC-UHFFFAOYSA-N
MW509.47 g/mol
LogP1.72
Rot. Bonds8

About 2-[4-[[5-(2,2-difluoroethoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfonylacetamide

2-[4-[[5-(2,2-difluoroethoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfonylacetamide (PubChem CID 151182920) has the molecular formula C21H18F3N5O5S and a molecular weight of 509.47 g/mol. Its IUPAC name is 2-[4-[[5-(2,2-difluoroethoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfonylacetamide.

Molecular Properties

Compound Name2-[4-[[5-(2,2-difluoroethoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfonylacetamide
PubChem CID151182920
Molecular FormulaC21H18F3N5O5S
Molecular Weight509.47 g/mol
Exact Mass509.10
IUPAC Name2-[4-[[5-(2,2-difluoroethoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfonylacetamide
SMILESCS(=O)(=O)NC(=O)Cn1nc(Cc2nc3cc(OCC(F)F)c(F)cc3[nH]2)c2ccccc2c1=O
InChIInChI=1S/C21H18F3N5O5S/c1-35(32,33)28-20(30)9-29-21(31)12-5-3-2-4-11(12)14(27-29)8-19-25-15-6-13(22)17(7-16(15)26-19)34-10-18(23)24/h2-7,18H,8-10H2,1H3,(H,25,26)(H,28,30)
InChIKeyNERJZHYOPISWMC-UHFFFAOYSA-N
XLogP1.72
TPSA136.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.47
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[[5-(2,2-difluoroethoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfanylacetamide
CID 166812720
2-[4-[(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)methyl]-1-oxophthalazin-2-yl]acetic acid
CID 150544317
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-(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-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide
CID 150360450
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-(2,2-dimethylmorpholin-4-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile
CID 151922923
2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-cyanoethyl)-N-cyclopropylacetamide
CID 152656612
4-[[6-chloro-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-cyclopropylphthalazin-1-one
CID 151689281
2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfanylacetamide
CID 166812727

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(2,2-difluoroethoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfonylacetamide?
The IUPAC name of 2-[4-[[5-(2,2-difluoroethoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfonylacetamide (CID 151182920) is 2-[4-[[5-(2,2-difluoroethoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfonylacetamide.
What is the SMILES notation for 2-[4-[[5-(2,2-difluoroethoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfonylacetamide?
The canonical SMILES for 2-[4-[[5-(2,2-difluoroethoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfonylacetamide is CS(=O)(=O)NC(=O)Cn1nc(Cc2nc3cc(OCC(F)F)c(F)cc3[nH]2)c2ccccc2c1=O.
What is the InChIKey of 2-[4-[[5-(2,2-difluoroethoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfonylacetamide?
The InChIKey is NERJZHYOPISWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O5S/c1-35(32,33)28-20(30)9-29-21(31)12-5-3-2-4-11(12)14(27-29)8-19-25-15-6-13(22)17(7-16(15)26-19)34-10-18(23)24/h2-7,18H,8-10H2,1H3,(H,25,26)(H,28,30).
What are the key properties of 2-[4-[[5-(2,2-difluoroethoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfonylacetamide?
2-[4-[[5-(2,2-difluoroethoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfonylacetamide has a molecular weight of 509.47 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(2,2-difluoroethoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfonylacetamide is sourced from PubChem (CID 151182920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).