2,2-dimethyl-1-[2-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one

C22H27N5O — CID 118674393

IUPAC2,2-dimethyl-1-[2-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1C2CCC1C(Cn1cnc3cc(-c4cn[nH]c4)ccc31)C2
InChIInChI=1S/C22H27N5O/c1-22(2,3)21(28)27-17-5-7-19(27)15(8-17)12-26-13-23-18-9-14(4-6-20(18)26)16-10-24-25-11-16/h4,6,9-11,13,15,17,19H,5,7-8,12H2,1-3H3,(H,24,25)
InChIKeyWFQCEZUPSUVBJV-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.85
Rot. Bonds3

About 2,2-dimethyl-1-[2-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one

2,2-dimethyl-1-[2-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one (PubChem CID 118674393) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 2,2-dimethyl-1-[2-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[2-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one
PubChem CID118674393
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name2,2-dimethyl-1-[2-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1C2CCC1C(Cn1cnc3cc(-c4cn[nH]c4)ccc31)C2
InChIInChI=1S/C22H27N5O/c1-22(2,3)21(28)27-17-5-7-19(27)15(8-17)12-26-13-23-18-9-14(4-6-20(18)26)16-10-24-25-11-16/h4,6,9-11,13,15,17,19H,5,7-8,12H2,1-3H3,(H,24,25)
InChIKeyWFQCEZUPSUVBJV-UHFFFAOYSA-N
XLogP3.85
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-1-[2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]piperidin-1-yl]propan-1-one
CID 118682900
3-(4-chlorophenyl)-1-[2-[3-[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]propyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one
CID 130455789
2-methyl-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one
CID 118682253
cyclopentyl-[4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]azepan-1-yl]methanone
CID 118674355
cyclohexyl-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone;cyclohexyl-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone;2,2-dimethyl-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one;1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 157083586
cyclohexyl-[(4S)-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]azepan-1-yl]methanone
CID 130434277
[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone
CID 118682966
3-(2-methylphenyl)-1-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one
CID 118681820
3-(2-methylphenyl)-1-[2-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one
CID 118682259
3-(4-fluorophenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
CID 118685294
1-[[(3S,5R)-1-(benzenesulfonyl)-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole
CID 118674389
1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole
CID 118682973

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[2-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[2-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one (CID 118674393) is 2,2-dimethyl-1-[2-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[2-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[2-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one is CC(C)(C)C(=O)N1C2CCC1C(Cn1cnc3cc(-c4cn[nH]c4)ccc31)C2.
What is the InChIKey of 2,2-dimethyl-1-[2-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one?
The InChIKey is WFQCEZUPSUVBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-22(2,3)21(28)27-17-5-7-19(27)15(8-17)12-26-13-23-18-9-14(4-6-20(18)26)16-10-24-25-11-16/h4,6,9-11,13,15,17,19H,5,7-8,12H2,1-3H3,(H,24,25).
What are the key properties of 2,2-dimethyl-1-[2-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one?
2,2-dimethyl-1-[2-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one has a molecular weight of 377.49 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[2-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one is sourced from PubChem (CID 118674393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).