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

C18H20F3N5O4S — CID 136960918

IUPACN-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCc1cc2nc3n(c2cc1C)C(NC(=O)C1CCCN1S(C)(=O)=O)(C(F)(F)F)C(=O)N3
InChIInChI=1S/C18H20F3N5O4S/c1-9-7-11-13(8-10(9)2)26-16(22-11)23-15(28)17(26,18(19,20)21)24-14(27)12-5-4-6-25(12)31(3,29)30/h7-8,12H,4-6H2,1-3H3,(H,24,27)(H,22,23,28)
InChIKeyCBPYHIIHMXVHGS-UHFFFAOYSA-N
MW459.45 g/mol
LogP1.36
Rot. Bonds3

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

N-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-1-methylsulfonylpyrrolidine-2-carboxamide (PubChem CID 136960918) has the molecular formula C18H20F3N5O4S and a molecular weight of 459.45 g/mol. Its IUPAC name is N-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-1-methylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-1-methylsulfonylpyrrolidine-2-carboxamide
PubChem CID136960918
Molecular FormulaC18H20F3N5O4S
Molecular Weight459.45 g/mol
Exact Mass459.12
IUPAC NameN-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCc1cc2nc3n(c2cc1C)C(NC(=O)C1CCCN1S(C)(=O)=O)(C(F)(F)F)C(=O)N3
InChIInChI=1S/C18H20F3N5O4S/c1-9-7-11-13(8-10(9)2)26-16(22-11)23-15(28)17(26,18(19,20)21)24-14(27)12-5-4-6-25(12)31(3,29)30/h7-8,12H,4-6H2,1-3H3,(H,24,27)(H,22,23,28)
InChIKeyCBPYHIIHMXVHGS-UHFFFAOYSA-N
XLogP1.36
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 137157179
N-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-3,5-difluorobenzamide
CID 136960888
N-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-2-oxo-1H-pyridine-3-carboxamide
CID 136961036
2-cyclohexyl-N-[6,7-difluoro-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]acetamide
CID 136961012
2-(cyclopenten-1-ylmethoxy)-N-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]propanamide
CID 137153472
N-[5-acetyl-6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-3-cyclopentylpropanamide
CID 136961043
(2S)-N-(3,5-dimethylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 40853891
(2R)-1-[2-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl]-N-methylsulfonylpyrrolidine-2-carboxamide
CID 50907211
N-[(1-ethylbenzimidazol-2-yl)methyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 51305225
N-(2-methylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 45153692
N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 51240990
N-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-1-methylsulfonylpiperidine-2-carboxamide
CID 56801215

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]-1-methylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-1-methylsulfonylpyrrolidine-2-carboxamide (CID 136960918) is N-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-1-methylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-1-methylsulfonylpyrrolidine-2-carboxamide is Cc1cc2nc3n(c2cc1C)C(NC(=O)C1CCCN1S(C)(=O)=O)(C(F)(F)F)C(=O)N3.
What is the InChIKey of N-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is CBPYHIIHMXVHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O4S/c1-9-7-11-13(8-10(9)2)26-16(22-11)23-15(28)17(26,18(19,20)21)24-14(27)12-5-4-6-25(12)31(3,29)30/h7-8,12H,4-6H2,1-3H3,(H,24,27)(H,22,23,28).
What are the key properties of N-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-1-methylsulfonylpyrrolidine-2-carboxamide?
N-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-1-methylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 459.45 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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]-1-methylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 136960918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).