2-[[8-cyclopropyl-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxophthalazin-1-yl]methyl]-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carbonitrile

C28H26F2N6O4 — CID 150200497

IUPAC2-[[8-cyclopropyl-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxophthalazin-1-yl]methyl]-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carbonitrile
SMILESN#Cc1cc2[nH]c(Cc3nn(CC(=O)N4CCOCC4)c(=O)c4cccc(C5CC5)c34)nc2cc1OCC(F)F
InChIInChI=1S/C28H26F2N6O4/c29-24(30)15-40-23-11-21-20(10-17(23)13-31)32-25(33-21)12-22-27-18(16-4-5-16)2-1-3-19(27)28(38)36(34-22)14-26(37)35-6-8-39-9-7-35/h1-3,10-11,16,24H,4-9,12,14-15H2,(H,32,33)
InChIKeyFPJHJZTVSHMGTR-UHFFFAOYSA-N
MW548.55 g/mol
LogP3.12
Rot. Bonds8

About 2-[[8-cyclopropyl-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxophthalazin-1-yl]methyl]-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carbonitrile

2-[[8-cyclopropyl-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxophthalazin-1-yl]methyl]-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carbonitrile (PubChem CID 150200497) has the molecular formula C28H26F2N6O4 and a molecular weight of 548.55 g/mol. Its IUPAC name is 2-[[8-cyclopropyl-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxophthalazin-1-yl]methyl]-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[8-cyclopropyl-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxophthalazin-1-yl]methyl]-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carbonitrile
PubChem CID150200497
Molecular FormulaC28H26F2N6O4
Molecular Weight548.55 g/mol
Exact Mass548.20
IUPAC Name2-[[8-cyclopropyl-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxophthalazin-1-yl]methyl]-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carbonitrile
SMILESN#Cc1cc2[nH]c(Cc3nn(CC(=O)N4CCOCC4)c(=O)c4cccc(C5CC5)c34)nc2cc1OCC(F)F
InChIInChI=1S/C28H26F2N6O4/c29-24(30)15-40-23-11-21-20(10-17(23)13-31)32-25(33-21)12-22-27-18(16-4-5-16)2-1-3-19(27)28(38)36(34-22)14-26(37)35-6-8-39-9-7-35/h1-3,10-11,16,24H,4-9,12,14-15H2,(H,32,33)
InChIKeyFPJHJZTVSHMGTR-UHFFFAOYSA-N
XLogP3.12
TPSA126.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.55
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[8-cyclopropyl-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxophthalazin-1-yl]methyl]-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carbonitrile 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

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-(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-(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
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-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-cyanoethyl)-N-cyclopropylacetamide
CID 152656612
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-[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
2-[4-[[5-(2,2-difluoroethoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfanylacetamide
CID 166812720

Frequently Asked Questions

What is the IUPAC name of 2-[[8-cyclopropyl-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxophthalazin-1-yl]methyl]-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 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) is 2-[[8-cyclopropyl-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxophthalazin-1-yl]methyl]-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[[8-cyclopropyl-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxophthalazin-1-yl]methyl]-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[[8-cyclopropyl-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxophthalazin-1-yl]methyl]-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carbonitrile is N#Cc1cc2[nH]c(Cc3nn(CC(=O)N4CCOCC4)c(=O)c4cccc(C5CC5)c34)nc2cc1OCC(F)F.
What is the InChIKey of 2-[[8-cyclopropyl-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxophthalazin-1-yl]methyl]-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carbonitrile?
The InChIKey is FPJHJZTVSHMGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N6O4/c29-24(30)15-40-23-11-21-20(10-17(23)13-31)32-25(33-21)12-22-27-18(16-4-5-16)2-1-3-19(27)28(38)36(34-22)14-26(37)35-6-8-39-9-7-35/h1-3,10-11,16,24H,4-9,12,14-15H2,(H,32,33).
What are the key properties of 2-[[8-cyclopropyl-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxophthalazin-1-yl]methyl]-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carbonitrile?
2-[[8-cyclopropyl-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxophthalazin-1-yl]methyl]-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carbonitrile has a molecular weight of 548.55 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-cyclopropyl-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxophthalazin-1-yl]methyl]-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 150200497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).