5-[5-(2-chlorobenzoyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-4-ium-2-one;2,2,2-trifluoroacetate

C27H31ClF3N5O4 — CID 67056171

IUPAC5-[5-(2-chlorobenzoyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-4-ium-2-one;2,2,2-trifluoroacetate
SMILESCn1c(=O)n(CC(C)(C)C)c2ccc(N3CC4CCC3CN4C(=O)c3ccccc3Cl)[nH+]c21.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H30ClN5O2.C2HF3O2/c1-25(2,3)15-31-20-11-12-21(27-22(20)28(4)24(31)33)29-13-17-10-9-16(29)14-30(17)23(32)18-7-5-6-8-19(18)26;3-2(4,5)1(6)7/h5-8,11-12,16-17H,9-10,13-15H2,1-4H3;(H,6,7)
InChIKeyBMJBOXVYBZHWHI-UHFFFAOYSA-N
MW582.02 g/mol
LogP2.65
Rot. Bonds3

About 5-[5-(2-chlorobenzoyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-4-ium-2-one;2,2,2-trifluoroacetate

5-[5-(2-chlorobenzoyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-4-ium-2-one;2,2,2-trifluoroacetate (PubChem CID 67056171) has the molecular formula C27H31ClF3N5O4 and a molecular weight of 582.02 g/mol. Its IUPAC name is 5-[5-(2-chlorobenzoyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-4-ium-2-one;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name5-[5-(2-chlorobenzoyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-4-ium-2-one;2,2,2-trifluoroacetate
PubChem CID67056171
Molecular FormulaC27H31ClF3N5O4
Molecular Weight582.02 g/mol
Exact Mass581.20
IUPAC Name5-[5-(2-chlorobenzoyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-4-ium-2-one;2,2,2-trifluoroacetate
SMILESCn1c(=O)n(CC(C)(C)C)c2ccc(N3CC4CCC3CN4C(=O)c3ccccc3Cl)[nH+]c21.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H30ClN5O2.C2HF3O2/c1-25(2,3)15-31-20-11-12-21(27-22(20)28(4)24(31)33)29-13-17-10-9-16(29)14-30(17)23(32)18-7-5-6-8-19(18)26;3-2(4,5)1(6)7/h5-8,11-12,16-17H,9-10,13-15H2,1-4H3;(H,6,7)
InChIKeyBMJBOXVYBZHWHI-UHFFFAOYSA-N
XLogP2.65
TPSA104.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.02
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[5-(2-chlorobenzoyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-4-ium-2-one;2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[5-(5-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one;2,2,2-trifluoroacetic acid
CID 171928065
1-(2,2-dimethylpropyl)-3-methyl-5-[5-(1H-1,2,4-triazole-5-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]imidazo[4,5-b]pyridin-2-one
CID 51036310
1-(2,2-dimethylpropyl)-3-methyl-5-[5-(pyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[4,5-b]pyridin-2-one
CID 75603493
[5-[5-(5-chloro-2-fluorobenzoyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate
CID 173042337
[(3S)-3-aminopyrrolidin-1-yl]-(2-chlorophenyl)methanone;hydrochloride
CID 119934556
[(3R,5R)-3,5-bis(trifluoromethyl)piperidin-1-yl]-(2-chlorophenyl)methanone
CID 125129733
(2-chlorophenyl)-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanone
CID 112680607
(2-chlorophenyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 110472967
[4-(2-chlorobenzoyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 32753291
(2-chlorophenyl)-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 133114270
[2-(aminomethyl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 81482963
5-(1-acetylpiperidin-3-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one
CID 71475565

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-chlorobenzoyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-4-ium-2-one;2,2,2-trifluoroacetate?
The IUPAC name of 5-[5-(2-chlorobenzoyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-4-ium-2-one;2,2,2-trifluoroacetate (CID 67056171) is 5-[5-(2-chlorobenzoyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-4-ium-2-one;2,2,2-trifluoroacetate.
What is the SMILES notation for 5-[5-(2-chlorobenzoyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-4-ium-2-one;2,2,2-trifluoroacetate?
The canonical SMILES for 5-[5-(2-chlorobenzoyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-4-ium-2-one;2,2,2-trifluoroacetate is Cn1c(=O)n(CC(C)(C)C)c2ccc(N3CC4CCC3CN4C(=O)c3ccccc3Cl)[nH+]c21.O=C([O-])C(F)(F)F.
What is the InChIKey of 5-[5-(2-chlorobenzoyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-4-ium-2-one;2,2,2-trifluoroacetate?
The InChIKey is BMJBOXVYBZHWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O2.C2HF3O2/c1-25(2,3)15-31-20-11-12-21(27-22(20)28(4)24(31)33)29-13-17-10-9-16(29)14-30(17)23(32)18-7-5-6-8-19(18)26;3-2(4,5)1(6)7/h5-8,11-12,16-17H,9-10,13-15H2,1-4H3;(H,6,7).
What are the key properties of 5-[5-(2-chlorobenzoyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-4-ium-2-one;2,2,2-trifluoroacetate?
5-[5-(2-chlorobenzoyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-4-ium-2-one;2,2,2-trifluoroacetate has a molecular weight of 582.02 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2-chlorobenzoyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-4-ium-2-one;2,2,2-trifluoroacetate is sourced from PubChem (CID 67056171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).