[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

C27H29ClF4N5O4+ — CID 173042337

IUPAC[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
SMILESCN1C(=O)[N+](CC(C)(C)C)(OC(=O)C(F)(F)F)c2ccc(N3CC4CCC3CN4C(=O)c3cc(Cl)ccc3F)nc21
InChIInChI=1S/C27H29ClF4N5O4/c1-26(2,3)14-37(41-24(39)27(30,31)32)20-9-10-21(33-22(20)34(4)25(37)40)35-12-17-7-6-16(35)13-36(17)23(38)18-11-15(28)5-8-19(18)29/h5,8-11,16-17H,6-7,12-14H2,1-4H3/q+1
InChIKeyMCQDSOWPPXEDBS-UHFFFAOYSA-N
MW599.01 g/mol
LogP5.31
Rot. Bonds4

About [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

[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 (PubChem CID 173042337) has the molecular formula C27H29ClF4N5O4+ and a molecular weight of 599.01 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID173042337
Molecular FormulaC27H29ClF4N5O4+
Molecular Weight599.01 g/mol
Exact Mass598.18
IUPAC Name[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
SMILESCN1C(=O)[N+](CC(C)(C)C)(OC(=O)C(F)(F)F)c2ccc(N3CC4CCC3CN4C(=O)c3cc(Cl)ccc3F)nc21
InChIInChI=1S/C27H29ClF4N5O4/c1-26(2,3)14-37(41-24(39)27(30,31)32)20-9-10-21(33-22(20)34(4)25(37)40)35-12-17-7-6-16(35)13-36(17)23(38)18-11-15(28)5-8-19(18)29/h5,8-11,16-17H,6-7,12-14H2,1-4H3/q+1
InChIKeyMCQDSOWPPXEDBS-UHFFFAOYSA-N
XLogP5.31
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.01
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

[5-[5-(1-acetylpiperidine-4-carbonyl)-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 173042356
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)-5-[5-(1,5-dimethylpyrazole-3-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-methylimidazo[4,5-b]pyridin-2-one;2,2,2-trifluoroacetic acid
CID 173042348
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
(5-chloro-2-fluorophenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 61146717
(3-tert-butylpyrrolidin-1-yl)-(5-chloro-2-fluorophenyl)methanone
CID 113415072
(5-chloro-2-fluorophenyl)-[4-(2-methoxyethyl)piperidin-1-yl]methanone
CID 53150855
[1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4-oxoquinolin-1-ium-1-yl] 2,2,2-trifluoroacetate
CID 87361359
(5-chloro-2-fluorophenyl)-(4-ethoxypiperidin-1-yl)methanone
CID 61150797
[1-cyclohexyl-4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate
CID 87540797
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
(5-chloro-2-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61224266

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CN1C(=O)[N+](CC(C)(C)C)(OC(=O)C(F)(F)F)c2ccc(N3CC4CCC3CN4C(=O)c3cc(Cl)ccc3F)nc21.
What is the InChIKey of [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?
The InChIKey is MCQDSOWPPXEDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF4N5O4/c1-26(2,3)14-37(41-24(39)27(30,31)32)20-9-10-21(33-22(20)34(4)25(37)40)35-12-17-7-6-16(35)13-36(17)23(38)18-11-15(28)5-8-19(18)29/h5,8-11,16-17H,6-7,12-14H2,1-4H3/q+1.
What are the key properties of [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?
[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 has a molecular weight of 599.01 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 173042337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).