(2S)-2-[[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]carbamoyl]pyrrolidine-1-carboxylic acid

C16H12Cl2F3N5O4 — CID 137157179

IUPAC(2S)-2-[[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(NC1(C(F)(F)F)C(=O)Nc2nc3cc(Cl)c(Cl)cc3n21)[C@@H]1CCCN1C(=O)O
InChIInChI=1S/C16H12Cl2F3N5O4/c17-6-4-8-10(5-7(6)18)26-13(22-8)23-12(28)15(26,16(19,20)21)24-11(27)9-2-1-3-25(9)14(29)30/h4-5,9H,1-3H2,(H,24,27)(H,29,30)(H,22,23,28)/t9-,15?/m0/s1
InChIKeySUOGNGPGTGHESX-HJULIUOESA-N
MW466.20 g/mol
LogP2.77
Rot. Bonds2

About (2S)-2-[[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]carbamoyl]pyrrolidine-1-carboxylic acid

(2S)-2-[[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]carbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 137157179) has the molecular formula C16H12Cl2F3N5O4 and a molecular weight of 466.20 g/mol. Its IUPAC name is (2S)-2-[[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]carbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]carbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID137157179
Molecular FormulaC16H12Cl2F3N5O4
Molecular Weight466.20 g/mol
Exact Mass465.02
IUPAC Name(2S)-2-[[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(NC1(C(F)(F)F)C(=O)Nc2nc3cc(Cl)c(Cl)cc3n21)[C@@H]1CCCN1C(=O)O
InChIInChI=1S/C16H12Cl2F3N5O4/c17-6-4-8-10(5-7(6)18)26-13(22-8)23-12(28)15(26,16(19,20)21)24-11(27)9-2-1-3-25(9)14(29)30/h4-5,9H,1-3H2,(H,24,27)(H,29,30)(H,22,23,28)/t9-,15?/m0/s1
InChIKeySUOGNGPGTGHESX-HJULIUOESA-N
XLogP2.77
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.20
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]azetidine-3-carboxamide
CID 137157171
N-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 136960918
2-cyclohexyl-N-[6,7-difluoro-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]acetamide
CID 136961012
N-[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-6-(3-methoxypropylamino)pyridine-2-carboxamide
CID 136960926
N-[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-pyrrolo[1,2-a]benzimidazol-1-yl]benzamide
CID 157373279
N-[6-chloro-5-cyano-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-3-cyclopentylpropanamide
CID 136960842
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-(cyclopenten-1-ylmethoxy)-N-[6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]propanamide
CID 137153472
2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 123428236
N-[5-acetyl-6,7-dimethyl-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]-3-cyclopentylpropanamide
CID 136961043
(2S)-2-[[5-chloro-1-(oxan-4-ylmethyl)benzimidazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 140583076
(2S)-1-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 10205414

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]carbamoyl]pyrrolidine-1-carboxylic acid (CID 137157179) is (2S)-2-[[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]carbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]carbamoyl]pyrrolidine-1-carboxylic acid is O=C(NC1(C(F)(F)F)C(=O)Nc2nc3cc(Cl)c(Cl)cc3n21)[C@@H]1CCCN1C(=O)O.
What is the InChIKey of (2S)-2-[[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is SUOGNGPGTGHESX-HJULIUOESA-N. The full InChI is InChI=1S/C16H12Cl2F3N5O4/c17-6-4-8-10(5-7(6)18)26-13(22-8)23-12(28)15(26,16(19,20)21)24-11(27)9-2-1-3-25(9)14(29)30/h4-5,9H,1-3H2,(H,24,27)(H,29,30)(H,22,23,28)/t9-,15?/m0/s1.
What are the key properties of (2S)-2-[[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
(2S)-2-[[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]carbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 466.20 g/mol, XLogP of 2.77, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6,7-dichloro-2-oxo-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]carbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 137157179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).