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

C27H30ClF4N5O4 — CID 171928065

IUPAC5-[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
SMILESCn1c(=O)n(CC(C)(C)C)c2ccc(N3CC4CCC3CN4C(=O)c3cc(Cl)ccc3F)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29ClFN5O2.C2HF3O2/c1-25(2,3)14-32-20-9-10-21(28-22(20)29(4)24(32)34)30-12-17-7-6-16(30)13-31(17)23(33)18-11-15(26)5-8-19(18)27;3-2(4,5)1(6)7/h5,8-11,16-17H,6-7,12-14H2,1-4H3;(H,6,7)
InChIKeyRLLHCDOHRNDDSP-UHFFFAOYSA-N
MW600.01 g/mol
LogP4.70
Rot. Bonds3

About 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

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 (PubChem CID 171928065) has the molecular formula C27H30ClF4N5O4 and a molecular weight of 600.01 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-methylimidazo[4,5-b]pyridin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[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
PubChem CID171928065
Molecular FormulaC27H30ClF4N5O4
Molecular Weight600.01 g/mol
Exact Mass599.19
IUPAC Name5-[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
SMILESCn1c(=O)n(CC(C)(C)C)c2ccc(N3CC4CCC3CN4C(=O)c3cc(Cl)ccc3F)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29ClFN5O2.C2HF3O2/c1-25(2,3)14-32-20-9-10-21(28-22(20)29(4)24(32)34)30-12-17-7-6-16(30)13-31(17)23(33)18-11-15(26)5-8-19(18)27;3-2(4,5)1(6)7/h5,8-11,16-17H,6-7,12-14H2,1-4H3;(H,6,7)
InChIKeyRLLHCDOHRNDDSP-UHFFFAOYSA-N
XLogP4.70
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.01
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-[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
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-(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
9-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,9-diazaspiro[4.5]decane-2-carboxylic acid
CID 67056039
5-(1-acetylpiperidin-3-yl)-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one
CID 71475565
1-(2,2-dimethylpropyl)-3-methyl-5-[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-one
CID 54761056
N-[1-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-3,4-dihydro-2H-quinolin-3-yl]pyrimidine-5-carboxamide
CID 67056166
[(2R,4S)-1-[[4-cyano-3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]phenyl]methyl]-2-(trifluoromethyl)piperidin-4-yl]carbamic acid
CID 89497717
benzyl-[3-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]cyclohexyl]carbamic acid
CID 135220791
(5-chloro-2-fluorophenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 61146717

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-methylimidazo[4,5-b]pyridin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 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.
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-methylimidazo[4,5-b]pyridin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 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 is Cn1c(=O)n(CC(C)(C)C)c2ccc(N3CC4CCC3CN4C(=O)c3cc(Cl)ccc3F)nc21.O=C(O)C(F)(F)F.
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-methylimidazo[4,5-b]pyridin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is RLLHCDOHRNDDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN5O2.C2HF3O2/c1-25(2,3)14-32-20-9-10-21(28-22(20)29(4)24(32)34)30-12-17-7-6-16(30)13-31(17)23(33)18-11-15(26)5-8-19(18)27;3-2(4,5)1(6)7/h5,8-11,16-17H,6-7,12-14H2,1-4H3;(H,6,7).
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-methylimidazo[4,5-b]pyridin-2-one;2,2,2-trifluoroacetic acid?
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 has a molecular weight of 600.01 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 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-methylimidazo[4,5-b]pyridin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171928065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).