2-[(5R,7R)-3-bromo-1-adamantyl]-N-(6-imidazol-1-yl-3-pyridinyl)acetamide

C20H23BrN4O — CID 98407219

IUPAC2-[(5R,7R)-3-bromo-1-adamantyl]-N-(6-imidazol-1-yl-3-pyridinyl)acetamide
SMILESO=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1ccc(-n2ccnc2)nc1
InChIInChI=1S/C20H23BrN4O/c21-20-8-14-5-15(9-20)7-19(6-14,12-20)10-18(26)24-16-1-2-17(23-11-16)25-4-3-22-13-25/h1-4,11,13-15H,5-10,12H2,(H,24,26)/t14-,15-,19?,20?/m1/s1
InChIKeyFYEPPXVMJVOECC-SNEKZUEESA-N
MW415.34 g/mol
LogP4.33
Rot. Bonds4

About 2-[(5R,7R)-3-bromo-1-adamantyl]-N-(6-imidazol-1-yl-3-pyridinyl)acetamide

2-[(5R,7R)-3-bromo-1-adamantyl]-N-(6-imidazol-1-yl-3-pyridinyl)acetamide (PubChem CID 98407219) has the molecular formula C20H23BrN4O and a molecular weight of 415.34 g/mol. Its IUPAC name is 2-[(5R,7R)-3-bromo-1-adamantyl]-N-(6-imidazol-1-yl-3-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[(5R,7R)-3-bromo-1-adamantyl]-N-(6-imidazol-1-yl-3-pyridinyl)acetamide
PubChem CID98407219
Molecular FormulaC20H23BrN4O
Molecular Weight415.34 g/mol
Exact Mass414.11
IUPAC Name2-[(5R,7R)-3-bromo-1-adamantyl]-N-(6-imidazol-1-yl-3-pyridinyl)acetamide
SMILESO=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1ccc(-n2ccnc2)nc1
InChIInChI=1S/C20H23BrN4O/c21-20-8-14-5-15(9-20)7-19(6-14,12-20)10-18(26)24-16-1-2-17(23-11-16)25-4-3-22-13-25/h1-4,11,13-15H,5-10,12H2,(H,24,26)/t14-,15-,19?,20?/m1/s1
InChIKeyFYEPPXVMJVOECC-SNEKZUEESA-N
XLogP4.33
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.34
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopropylmethylamino)-N-(6-imidazol-1-yl-3-pyridinyl)acetamide
CID 60867461
N-(6-imidazol-1-yl-3-pyridinyl)butanamide
CID 35437719
1-(1-adamantylmethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea
CID 36968166
4-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-N,N-dimethylbenzamide
CID 8698806
N-(6-imidazol-1-yl-3-pyridinyl)-4-(methylamino)butanamide;dihydrochloride
CID 119846827
N-(6-imidazol-1-yl-3-pyridinyl)-3-[(2R)-oxolan-2-yl]propanamide
CID 94177685
2-bromo-N-(6-imidazol-1-yl-3-pyridinyl)butanamide
CID 62855029
2-amino-N-(6-imidazol-1-yl-3-pyridinyl)cyclohexane-1-carboxamide
CID 64822564
N-(6-imidazol-1-yl-3-pyridinyl)-2-methylpropanamide
CID 35437698
N-(6-imidazol-1-yl-3-pyridinyl)-2-thiomorpholin-3-ylacetamide;dihydrochloride
CID 119941131
N-(6-imidazol-1-yl-3-pyridinyl)-2-morpholin-2-ylacetamide;dihydrochloride
CID 119846852
1-(4-chlorophenyl)-3-(6-imidazol-1-yl-3-pyridinyl)urea
CID 90564862

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,7R)-3-bromo-1-adamantyl]-N-(6-imidazol-1-yl-3-pyridinyl)acetamide?
The IUPAC name of 2-[(5R,7R)-3-bromo-1-adamantyl]-N-(6-imidazol-1-yl-3-pyridinyl)acetamide (CID 98407219) is 2-[(5R,7R)-3-bromo-1-adamantyl]-N-(6-imidazol-1-yl-3-pyridinyl)acetamide.
What is the SMILES notation for 2-[(5R,7R)-3-bromo-1-adamantyl]-N-(6-imidazol-1-yl-3-pyridinyl)acetamide?
The canonical SMILES for 2-[(5R,7R)-3-bromo-1-adamantyl]-N-(6-imidazol-1-yl-3-pyridinyl)acetamide is O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1ccc(-n2ccnc2)nc1.
What is the InChIKey of 2-[(5R,7R)-3-bromo-1-adamantyl]-N-(6-imidazol-1-yl-3-pyridinyl)acetamide?
The InChIKey is FYEPPXVMJVOECC-SNEKZUEESA-N. The full InChI is InChI=1S/C20H23BrN4O/c21-20-8-14-5-15(9-20)7-19(6-14,12-20)10-18(26)24-16-1-2-17(23-11-16)25-4-3-22-13-25/h1-4,11,13-15H,5-10,12H2,(H,24,26)/t14-,15-,19?,20?/m1/s1.
What are the key properties of 2-[(5R,7R)-3-bromo-1-adamantyl]-N-(6-imidazol-1-yl-3-pyridinyl)acetamide?
2-[(5R,7R)-3-bromo-1-adamantyl]-N-(6-imidazol-1-yl-3-pyridinyl)acetamide has a molecular weight of 415.34 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,7R)-3-bromo-1-adamantyl]-N-(6-imidazol-1-yl-3-pyridinyl)acetamide is sourced from PubChem (CID 98407219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).