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

C25H22F4N6O4 — CID 150360450

IUPAC2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide
SMILESN#Cc1cc2[nH]c(Cc3nn(CC(=O)N(CCO)CC(F)F)c(=O)c4ccccc34)nc2cc1OCC(F)F
InChIInChI=1S/C25H22F4N6O4/c26-21(27)11-34(5-6-36)24(37)12-35-25(38)16-4-2-1-3-15(16)17(33-35)9-23-31-18-7-14(10-30)20(8-19(18)32-23)39-13-22(28)29/h1-4,7-8,21-22,36H,5-6,9,11-13H2,(H,31,32)
InChIKeyGVPIQBDFWDHOIG-UHFFFAOYSA-N
MW546.48 g/mol
LogP2.47
Rot. Bonds11

About 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

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 (PubChem CID 150360450) has the molecular formula C25H22F4N6O4 and a molecular weight of 546.48 g/mol. Its IUPAC name is 2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound Name2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide
PubChem CID150360450
Molecular FormulaC25H22F4N6O4
Molecular Weight546.48 g/mol
Exact Mass546.16
IUPAC Name2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide
SMILESN#Cc1cc2[nH]c(Cc3nn(CC(=O)N(CCO)CC(F)F)c(=O)c4ccccc34)nc2cc1OCC(F)F
InChIInChI=1S/C25H22F4N6O4/c26-21(27)11-34(5-6-36)24(37)12-35-25(38)16-4-2-1-3-15(16)17(33-35)9-23-31-18-7-14(10-30)20(8-19(18)32-23)39-13-22(28)29/h1-4,7-8,21-22,36H,5-6,9,11-13H2,(H,31,32)
InChIKeyGVPIQBDFWDHOIG-UHFFFAOYSA-N
XLogP2.47
TPSA137.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.48
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-cyanoethyl)-N-cyclopropylacetamide
CID 152656612
6-(2,2-difluoroethoxy)-2-[[3-(2-morpholin-4-yl-2-oxoethyl)-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile
CID 151170011
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
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-(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
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-[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-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-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for 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 is N#Cc1cc2[nH]c(Cc3nn(CC(=O)N(CCO)CC(F)F)c(=O)c4ccccc34)nc2cc1OCC(F)F.
What is the InChIKey of 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?
The InChIKey is GVPIQBDFWDHOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N6O4/c26-21(27)11-34(5-6-36)24(37)12-35-25(38)16-4-2-1-3-15(16)17(33-35)9-23-31-18-7-14(10-30)20(8-19(18)32-23)39-13-22(28)29/h1-4,7-8,21-22,36H,5-6,9,11-13H2,(H,31,32).
What are the key properties of 2-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide?
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 has a molecular weight of 546.48 g/mol, XLogP of 2.47, 11 rotatable bonds, 2 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-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 150360450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).