5-[2-(dimethylamino)ethyl-methylamino]-7-(1-ethyl-7-fluorobenzimidazol-5-yl)-3H-benzimidazole-4-carboxamide

C22H26FN7O — CID 118342351

IUPAC5-[2-(dimethylamino)ethyl-methylamino]-7-(1-ethyl-7-fluorobenzimidazol-5-yl)-3H-benzimidazole-4-carboxamide
SMILESCCn1cnc2cc(-c3cc(N(C)CCN(C)C)c(C(N)=O)c4[nH]cnc34)cc(F)c21
InChIInChI=1S/C22H26FN7O/c1-5-30-12-27-16-9-13(8-15(23)21(16)30)14-10-17(29(4)7-6-28(2)3)18(22(24)31)20-19(14)25-11-26-20/h8-12H,5-7H2,1-4H3,(H2,24,31)(H,25,26)
InChIKeyVFQBWAQNYMCLQG-UHFFFAOYSA-N
MW423.50 g/mol
LogP2.84
Rot. Bonds7

About 5-[2-(dimethylamino)ethyl-methylamino]-7-(1-ethyl-7-fluorobenzimidazol-5-yl)-3H-benzimidazole-4-carboxamide

5-[2-(dimethylamino)ethyl-methylamino]-7-(1-ethyl-7-fluorobenzimidazol-5-yl)-3H-benzimidazole-4-carboxamide (PubChem CID 118342351) has the molecular formula C22H26FN7O and a molecular weight of 423.50 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethyl-methylamino]-7-(1-ethyl-7-fluorobenzimidazol-5-yl)-3H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethyl-methylamino]-7-(1-ethyl-7-fluorobenzimidazol-5-yl)-3H-benzimidazole-4-carboxamide
PubChem CID118342351
Molecular FormulaC22H26FN7O
Molecular Weight423.50 g/mol
Exact Mass423.22
IUPAC Name5-[2-(dimethylamino)ethyl-methylamino]-7-(1-ethyl-7-fluorobenzimidazol-5-yl)-3H-benzimidazole-4-carboxamide
SMILESCCn1cnc2cc(-c3cc(N(C)CCN(C)C)c(C(N)=O)c4[nH]cnc34)cc(F)c21
InChIInChI=1S/C22H26FN7O/c1-5-30-12-27-16-9-13(8-15(23)21(16)30)14-10-17(29(4)7-6-28(2)3)18(22(24)31)20-19(14)25-11-26-20/h8-12H,5-7H2,1-4H3,(H2,24,31)(H,25,26)
InChIKeyVFQBWAQNYMCLQG-UHFFFAOYSA-N
XLogP2.84
TPSA96.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethyl-methylamino]-7-(1-ethyl-7-fluorobenzimidazol-5-yl)-3H-benzimidazole-4-carboxamide?
The IUPAC name of 5-[2-(dimethylamino)ethyl-methylamino]-7-(1-ethyl-7-fluorobenzimidazol-5-yl)-3H-benzimidazole-4-carboxamide (CID 118342351) is 5-[2-(dimethylamino)ethyl-methylamino]-7-(1-ethyl-7-fluorobenzimidazol-5-yl)-3H-benzimidazole-4-carboxamide.
What is the SMILES notation for 5-[2-(dimethylamino)ethyl-methylamino]-7-(1-ethyl-7-fluorobenzimidazol-5-yl)-3H-benzimidazole-4-carboxamide?
The canonical SMILES for 5-[2-(dimethylamino)ethyl-methylamino]-7-(1-ethyl-7-fluorobenzimidazol-5-yl)-3H-benzimidazole-4-carboxamide is CCn1cnc2cc(-c3cc(N(C)CCN(C)C)c(C(N)=O)c4[nH]cnc34)cc(F)c21.
What is the InChIKey of 5-[2-(dimethylamino)ethyl-methylamino]-7-(1-ethyl-7-fluorobenzimidazol-5-yl)-3H-benzimidazole-4-carboxamide?
The InChIKey is VFQBWAQNYMCLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7O/c1-5-30-12-27-16-9-13(8-15(23)21(16)30)14-10-17(29(4)7-6-28(2)3)18(22(24)31)20-19(14)25-11-26-20/h8-12H,5-7H2,1-4H3,(H2,24,31)(H,25,26).
What are the key properties of 5-[2-(dimethylamino)ethyl-methylamino]-7-(1-ethyl-7-fluorobenzimidazol-5-yl)-3H-benzimidazole-4-carboxamide?
5-[2-(dimethylamino)ethyl-methylamino]-7-(1-ethyl-7-fluorobenzimidazol-5-yl)-3H-benzimidazole-4-carboxamide has a molecular weight of 423.50 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethyl-methylamino]-7-(1-ethyl-7-fluorobenzimidazol-5-yl)-3H-benzimidazole-4-carboxamide is sourced from PubChem (CID 118342351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).