N-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-6-(2-methoxyethylamino)pyridine-2-carboxamide

C21H21F3N6O3 — CID 136960903

IUPACN-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-6-(2-methoxyethylamino)pyridine-2-carboxamide
SMILESCOCCNc1cccc(C(=O)NC2(C(F)(F)F)C(=O)Nc3nc4cc(C)c(C)cc4n32)n1
InChIInChI=1S/C21H21F3N6O3/c1-11-9-14-15(10-12(11)2)30-19(27-14)28-18(32)20(30,21(22,23)24)29-17(31)13-5-4-6-16(26-13)25-7-8-33-3/h4-6,9-10H,7-8H2,1-3H3,(H,25,26)(H,29,31)(H,27,28,32)
InChIKeySYVQBBGRYGVKQH-UHFFFAOYSA-N
MW462.43 g/mol
LogP2.70
Rot. Bonds6

About N-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-6-(2-methoxyethylamino)pyridine-2-carboxamide

N-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-6-(2-methoxyethylamino)pyridine-2-carboxamide (PubChem CID 136960903) has the molecular formula C21H21F3N6O3 and a molecular weight of 462.43 g/mol. Its IUPAC name is N-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-6-(2-methoxyethylamino)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-6-(2-methoxyethylamino)pyridine-2-carboxamide
PubChem CID136960903
Molecular FormulaC21H21F3N6O3
Molecular Weight462.43 g/mol
Exact Mass462.16
IUPAC NameN-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-6-(2-methoxyethylamino)pyridine-2-carboxamide
SMILESCOCCNc1cccc(C(=O)NC2(C(F)(F)F)C(=O)Nc3nc4cc(C)c(C)cc4n32)n1
InChIInChI=1S/C21H21F3N6O3/c1-11-9-14-15(10-12(11)2)30-19(27-14)28-18(32)20(30,21(22,23)24)29-17(31)13-5-4-6-16(26-13)25-7-8-33-3/h4-6,9-10H,7-8H2,1-3H3,(H,25,26)(H,29,31)(H,27,28,32)
InChIKeySYVQBBGRYGVKQH-UHFFFAOYSA-N
XLogP2.70
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-6-(2-methoxyethylamino)pyridine-2-carboxamide?
The IUPAC name of N-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-6-(2-methoxyethylamino)pyridine-2-carboxamide (CID 136960903) is N-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-6-(2-methoxyethylamino)pyridine-2-carboxamide.
What is the SMILES notation for N-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-6-(2-methoxyethylamino)pyridine-2-carboxamide?
The canonical SMILES for N-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-6-(2-methoxyethylamino)pyridine-2-carboxamide is COCCNc1cccc(C(=O)NC2(C(F)(F)F)C(=O)Nc3nc4cc(C)c(C)cc4n32)n1.
What is the InChIKey of N-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-6-(2-methoxyethylamino)pyridine-2-carboxamide?
The InChIKey is SYVQBBGRYGVKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O3/c1-11-9-14-15(10-12(11)2)30-19(27-14)28-18(32)20(30,21(22,23)24)29-17(31)13-5-4-6-16(26-13)25-7-8-33-3/h4-6,9-10H,7-8H2,1-3H3,(H,25,26)(H,29,31)(H,27,28,32).
What are the key properties of N-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-6-(2-methoxyethylamino)pyridine-2-carboxamide?
N-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-6-(2-methoxyethylamino)pyridine-2-carboxamide has a molecular weight of 462.43 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-6-(2-methoxyethylamino)pyridine-2-carboxamide is sourced from PubChem (CID 136960903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).