4-[[6-chloro-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-cyclopropylphthalazin-1-one

C21H17ClF2N4O2 — CID 151689281

IUPAC4-[[6-chloro-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-cyclopropylphthalazin-1-one
SMILESO=c1c2ccccc2c(Cc2nc3cc(OCC(F)F)c(Cl)cc3[nH]2)nn1C1CC1
InChIInChI=1S/C21H17ClF2N4O2/c22-14-7-16-17(8-18(14)30-10-19(23)24)26-20(25-16)9-15-12-3-1-2-4-13(12)21(29)28(27-15)11-5-6-11/h1-4,7-8,11,19H,5-6,9-10H2,(H,25,26)
InChIKeyRCFDGAZWNKTSRB-UHFFFAOYSA-N
MW430.84 g/mol
LogP4.50
Rot. Bonds6

About 4-[[6-chloro-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-cyclopropylphthalazin-1-one

4-[[6-chloro-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-cyclopropylphthalazin-1-one (PubChem CID 151689281) has the molecular formula C21H17ClF2N4O2 and a molecular weight of 430.84 g/mol. Its IUPAC name is 4-[[6-chloro-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-cyclopropylphthalazin-1-one.

Molecular Properties

Compound Name4-[[6-chloro-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-cyclopropylphthalazin-1-one
PubChem CID151689281
Molecular FormulaC21H17ClF2N4O2
Molecular Weight430.84 g/mol
Exact Mass430.10
IUPAC Name4-[[6-chloro-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-cyclopropylphthalazin-1-one
SMILESO=c1c2ccccc2c(Cc2nc3cc(OCC(F)F)c(Cl)cc3[nH]2)nn1C1CC1
InChIInChI=1S/C21H17ClF2N4O2/c22-14-7-16-17(8-18(14)30-10-19(23)24)26-20(25-16)9-15-12-3-1-2-4-13(12)21(29)28(27-15)11-5-6-11/h1-4,7-8,11,19H,5-6,9-10H2,(H,25,26)
InChIKeyRCFDGAZWNKTSRB-UHFFFAOYSA-N
XLogP4.50
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
tert-butyl 3-[4-[[6-chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]pyrrolidine-1-carboxylate
CID 158016164
2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfanylacetamide
CID 166812727
2-[4-[[5-(2,2-difluoroethoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfanylacetamide
CID 166812720
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-[[5-(2,2-difluoroethoxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfonylacetamide
CID 151182920
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-(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
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-cyclopropylphthalazin-1-one?
The IUPAC name of 4-[[6-chloro-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-cyclopropylphthalazin-1-one (CID 151689281) is 4-[[6-chloro-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-cyclopropylphthalazin-1-one.
What is the SMILES notation for 4-[[6-chloro-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-cyclopropylphthalazin-1-one?
The canonical SMILES for 4-[[6-chloro-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-cyclopropylphthalazin-1-one is O=c1c2ccccc2c(Cc2nc3cc(OCC(F)F)c(Cl)cc3[nH]2)nn1C1CC1.
What is the InChIKey of 4-[[6-chloro-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-cyclopropylphthalazin-1-one?
The InChIKey is RCFDGAZWNKTSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N4O2/c22-14-7-16-17(8-18(14)30-10-19(23)24)26-20(25-16)9-15-12-3-1-2-4-13(12)21(29)28(27-15)11-5-6-11/h1-4,7-8,11,19H,5-6,9-10H2,(H,25,26).
What are the key properties of 4-[[6-chloro-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-cyclopropylphthalazin-1-one?
4-[[6-chloro-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-cyclopropylphthalazin-1-one has a molecular weight of 430.84 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-chloro-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-cyclopropylphthalazin-1-one is sourced from PubChem (CID 151689281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).