2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-cyanoethyl)-N-cyclopropylacetamide

C27H23F2N7O3 — CID 152656612

IUPAC2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-cyanoethyl)-N-cyclopropylacetamide
SMILESN#CCCN(C(=O)Cn1nc(Cc2nc3cc(OCC(F)F)c(C#N)cc3[nH]2)c2ccccc2c1=O)C1CC1
InChIInChI=1S/C27H23F2N7O3/c28-24(29)15-39-23-11-22-21(10-16(23)13-31)32-25(33-22)12-20-18-4-1-2-5-19(18)27(38)36(34-20)14-26(37)35(9-3-8-30)17-6-7-17/h1-2,4-5,10-11,17,24H,3,6-7,9,12,14-15H2,(H,32,33)
InChIKeyZIQUXSFYJZCVFH-UHFFFAOYSA-N
MW531.52 g/mol
LogP3.28
Rot. Bonds10

About 2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-cyanoethyl)-N-cyclopropylacetamide

2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-cyanoethyl)-N-cyclopropylacetamide (PubChem CID 152656612) has the molecular formula C27H23F2N7O3 and a molecular weight of 531.52 g/mol. Its IUPAC name is 2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-cyanoethyl)-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-cyanoethyl)-N-cyclopropylacetamide
PubChem CID152656612
Molecular FormulaC27H23F2N7O3
Molecular Weight531.52 g/mol
Exact Mass531.18
IUPAC Name2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-cyanoethyl)-N-cyclopropylacetamide
SMILESN#CCCN(C(=O)Cn1nc(Cc2nc3cc(OCC(F)F)c(C#N)cc3[nH]2)c2ccccc2c1=O)C1CC1
InChIInChI=1S/C27H23F2N7O3/c28-24(29)15-39-23-11-22-21(10-16(23)13-31)32-25(33-22)12-20-18-4-1-2-5-19(18)27(38)36(34-20)14-26(37)35(9-3-8-30)17-6-7-17/h1-2,4-5,10-11,17,24H,3,6-7,9,12,14-15H2,(H,32,33)
InChIKeyZIQUXSFYJZCVFH-UHFFFAOYSA-N
XLogP3.28
TPSA140.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.52
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-cyanoethyl)-N-cyclopropylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(5-hydroxy-6,6-dimethyl-2-oxoheptyl)-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile
CID 158407152
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-(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
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-[3-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]azetidin-1-yl]acetic acid
CID 148974028
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
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-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 2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-cyanoethyl)-N-cyclopropylacetamide?
The IUPAC name of 2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-cyanoethyl)-N-cyclopropylacetamide (CID 152656612) is 2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-cyanoethyl)-N-cyclopropylacetamide.
What is the SMILES notation for 2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-cyanoethyl)-N-cyclopropylacetamide?
The canonical SMILES for 2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-cyanoethyl)-N-cyclopropylacetamide is N#CCCN(C(=O)Cn1nc(Cc2nc3cc(OCC(F)F)c(C#N)cc3[nH]2)c2ccccc2c1=O)C1CC1.
What is the InChIKey of 2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-cyanoethyl)-N-cyclopropylacetamide?
The InChIKey is ZIQUXSFYJZCVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N7O3/c28-24(29)15-39-23-11-22-21(10-16(23)13-31)32-25(33-22)12-20-18-4-1-2-5-19(18)27(38)36(34-20)14-26(37)35(9-3-8-30)17-6-7-17/h1-2,4-5,10-11,17,24H,3,6-7,9,12,14-15H2,(H,32,33).
What are the key properties of 2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-cyanoethyl)-N-cyclopropylacetamide?
2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-cyanoethyl)-N-cyclopropylacetamide has a molecular weight of 531.52 g/mol, XLogP of 3.28, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-cyanoethyl)-N-cyclopropylacetamide is sourced from PubChem (CID 152656612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).