2-[3-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]azetidin-1-yl]acetic acid

C24H20F2N6O4 — CID 148974028

IUPAC2-[3-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]azetidin-1-yl]acetic acid
SMILESN#Cc1cc2[nH]c(Cc3nn(C4CN(CC(=O)O)C4)c(=O)c4ccccc34)nc2cc1OCC(F)F
InChIInChI=1S/C24H20F2N6O4/c25-21(26)12-36-20-6-19-18(5-13(20)8-27)28-22(29-19)7-17-15-3-1-2-4-16(15)24(35)32(30-17)14-9-31(10-14)11-23(33)34/h1-6,14,21H,7,9-12H2,(H,28,29)(H,33,34)
InChIKeyPULFPNOWFIOOAC-UHFFFAOYSA-N
MW494.46 g/mol
LogP2.32
Rot. Bonds8

About 2-[3-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]azetidin-1-yl]acetic acid

2-[3-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]azetidin-1-yl]acetic acid (PubChem CID 148974028) has the molecular formula C24H20F2N6O4 and a molecular weight of 494.46 g/mol. Its IUPAC name is 2-[3-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]azetidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]azetidin-1-yl]acetic acid
PubChem CID148974028
Molecular FormulaC24H20F2N6O4
Molecular Weight494.46 g/mol
Exact Mass494.15
IUPAC Name2-[3-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]azetidin-1-yl]acetic acid
SMILESN#Cc1cc2[nH]c(Cc3nn(C4CN(CC(=O)O)C4)c(=O)c4ccccc34)nc2cc1OCC(F)F
InChIInChI=1S/C24H20F2N6O4/c25-21(26)12-36-20-6-19-18(5-13(20)8-27)28-22(29-19)7-17-15-3-1-2-4-16(15)24(35)32(30-17)14-9-31(10-14)11-23(33)34/h1-6,14,21H,7,9-12H2,(H,28,29)(H,33,34)
InChIKeyPULFPNOWFIOOAC-UHFFFAOYSA-N
XLogP2.32
TPSA137.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.46
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
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
6-(2,2-difluoroethoxy)-2-[[3-[2-(4-ethylsulfonylpiperidin-1-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile
CID 147813481
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-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]-4-oxophthalazin-1-yl]methyl]-3H-benzimidazole-5-carbonitrile
CID 152643031
4-[[6-chloro-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-cyclopropylphthalazin-1-one
CID 151689281
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
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-[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-[[8-cyclopropyl-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxophthalazin-1-yl]methyl]-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carbonitrile
CID 150200497

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]azetidin-1-yl]acetic acid?
The IUPAC name of 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) is 2-[3-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]azetidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]azetidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]azetidin-1-yl]acetic acid is N#Cc1cc2[nH]c(Cc3nn(C4CN(CC(=O)O)C4)c(=O)c4ccccc34)nc2cc1OCC(F)F.
What is the InChIKey of 2-[3-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]azetidin-1-yl]acetic acid?
The InChIKey is PULFPNOWFIOOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N6O4/c25-21(26)12-36-20-6-19-18(5-13(20)8-27)28-22(29-19)7-17-15-3-1-2-4-16(15)24(35)32(30-17)14-9-31(10-14)11-23(33)34/h1-6,14,21H,7,9-12H2,(H,28,29)(H,33,34).
What are the key properties of 2-[3-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]azetidin-1-yl]acetic acid?
2-[3-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]azetidin-1-yl]acetic acid has a molecular weight of 494.46 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[6-cyano-5-(2,2-difluoroethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]azetidin-1-yl]acetic acid is sourced from PubChem (CID 148974028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).