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

C25H22F2N6O4 — CID 151170011

IUPAC6-(2,2-difluoroethoxy)-2-[[3-(2-morpholin-4-yl-2-oxoethyl)-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile
SMILESN#Cc1cc2[nH]c(Cc3nn(CC(=O)N4CCOCC4)c(=O)c4ccccc34)nc2cc1OCC(F)F
InChIInChI=1S/C25H22F2N6O4/c26-22(27)14-37-21-10-20-19(9-15(21)12-28)29-23(30-20)11-18-16-3-1-2-4-17(16)25(35)33(31-18)13-24(34)32-5-7-36-8-6-32/h1-4,9-10,22H,5-8,11,13-14H2,(H,29,30)
InChIKeyNCBPMUOOXIKPEZ-UHFFFAOYSA-N
MW508.49 g/mol
LogP2.24
Rot. Bonds7

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

6-(2,2-difluoroethoxy)-2-[[3-(2-morpholin-4-yl-2-oxoethyl)-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile (PubChem CID 151170011) has the molecular formula C25H22F2N6O4 and a molecular weight of 508.49 g/mol. Its IUPAC name is 6-(2,2-difluoroethoxy)-2-[[3-(2-morpholin-4-yl-2-oxoethyl)-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name6-(2,2-difluoroethoxy)-2-[[3-(2-morpholin-4-yl-2-oxoethyl)-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile
PubChem CID151170011
Molecular FormulaC25H22F2N6O4
Molecular Weight508.49 g/mol
Exact Mass508.17
IUPAC Name6-(2,2-difluoroethoxy)-2-[[3-(2-morpholin-4-yl-2-oxoethyl)-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile
SMILESN#Cc1cc2[nH]c(Cc3nn(CC(=O)N4CCOCC4)c(=O)c4ccccc34)nc2cc1OCC(F)F
InChIInChI=1S/C25H22F2N6O4/c26-22(27)14-37-21-10-20-19(9-15(21)12-28)29-23(30-20)11-18-16-3-1-2-4-17(16)25(35)33(31-18)13-24(34)32-5-7-36-8-6-32/h1-4,9-10,22H,5-8,11,13-14H2,(H,29,30)
InChIKeyNCBPMUOOXIKPEZ-UHFFFAOYSA-N
XLogP2.24
TPSA126.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.49
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-[[8-cyclopropyl-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxophthalazin-1-yl]methyl]-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carbonitrile
CID 150200497
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-(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-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide
CID 150360450
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-(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

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-difluoroethoxy)-2-[[3-(2-morpholin-4-yl-2-oxoethyl)-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 6-(2,2-difluoroethoxy)-2-[[3-(2-morpholin-4-yl-2-oxoethyl)-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile (CID 151170011) is 6-(2,2-difluoroethoxy)-2-[[3-(2-morpholin-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-morpholin-4-yl-2-oxoethyl)-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 6-(2,2-difluoroethoxy)-2-[[3-(2-morpholin-4-yl-2-oxoethyl)-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile is N#Cc1cc2[nH]c(Cc3nn(CC(=O)N4CCOCC4)c(=O)c4ccccc34)nc2cc1OCC(F)F.
What is the InChIKey of 6-(2,2-difluoroethoxy)-2-[[3-(2-morpholin-4-yl-2-oxoethyl)-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile?
The InChIKey is NCBPMUOOXIKPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6O4/c26-22(27)14-37-21-10-20-19(9-15(21)12-28)29-23(30-20)11-18-16-3-1-2-4-17(16)25(35)33(31-18)13-24(34)32-5-7-36-8-6-32/h1-4,9-10,22H,5-8,11,13-14H2,(H,29,30).
What are the key properties of 6-(2,2-difluoroethoxy)-2-[[3-(2-morpholin-4-yl-2-oxoethyl)-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile?
6-(2,2-difluoroethoxy)-2-[[3-(2-morpholin-4-yl-2-oxoethyl)-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 508.49 g/mol, XLogP of 2.24, 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-morpholin-4-yl-2-oxoethyl)-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 151170011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).