methyl 4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-6-sulfonylcyclohexa-2,4-diene-1-carboxylate

C16H12F3N3O4S — CID 141417275

IUPACmethyl 4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-6-sulfonylcyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=CC(c2nc3cc(C(F)(F)F)cnc3n2C)=CC1=S(=O)=O
InChIInChI=1S/C16H12F3N3O4S/c1-22-13(21-11-6-9(16(17,18)19)7-20-14(11)22)8-3-4-10(15(23)26-2)12(5-8)27(24)25/h3-7,10H,1-2H3
InChIKeyHKKGQVVXGYAWBF-UHFFFAOYSA-N
MW399.35 g/mol
LogP1.78
Rot. Bonds2

About methyl 4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-6-sulfonylcyclohexa-2,4-diene-1-carboxylate

methyl 4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-6-sulfonylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 141417275) has the molecular formula C16H12F3N3O4S and a molecular weight of 399.35 g/mol. Its IUPAC name is methyl 4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-6-sulfonylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-6-sulfonylcyclohexa-2,4-diene-1-carboxylate
PubChem CID141417275
Molecular FormulaC16H12F3N3O4S
Molecular Weight399.35 g/mol
Exact Mass399.05
IUPAC Namemethyl 4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-6-sulfonylcyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=CC(c2nc3cc(C(F)(F)F)cnc3n2C)=CC1=S(=O)=O
InChIInChI=1S/C16H12F3N3O4S/c1-22-13(21-11-6-9(16(17,18)19)7-20-14(11)22)8-3-4-10(15(23)26-2)12(5-8)27(24)25/h3-7,10H,1-2H3
InChIKeyHKKGQVVXGYAWBF-UHFFFAOYSA-N
XLogP1.78
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-{[3-methyl-6-(trifluoromethyl)-3H-imidazo[4,5-b]pyridin-2-yl]thio}acetate
CID 2745077
Methyl 2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]acetate
CID 50853217
2-[3-Methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 2745078
1-(2,2-Dimethylpropyl)-3,4-dimethylimidazo[4,5-b]pyridine-3,4-diium;bis(trifluoromethanesulfonate)
CID 139183261
N-[[7-(pyridin-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)
CID 118746632
[2-(4-Trifluoromethylphenyl)-3H-imidazo[4,5-b]pyridin-3-yl]acetic acid ethyl ester
CID 14390474
N-(tert-Butoxycarbonyl)-N-(3-methyl-6-trifluoromethylimidazo[1,2-a]pyridin-2-yl)benzenesulfonamide
CID 67953948
Methyl 2-[[3-methyl-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]sulfamoyl]acetate
CID 67953972
N-(tert-Butoxycarbonyl)-N-(3-ethyl-8-trifluoromethylimidazo[1,2-a]pyridin-2-yl)benzenesulfonamide
CID 67953998
Methyl 2-[4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridin-3-yl]sulfanylacetate
CID 68093353
Ethyl 2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]acetate
CID 84340304
2-[5-(2-Methoxyethylsulfanyl)-2,3-dihydropyridin-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 90881955

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-6-sulfonylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-6-sulfonylcyclohexa-2,4-diene-1-carboxylate (CID 141417275) is methyl 4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-6-sulfonylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-6-sulfonylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-6-sulfonylcyclohexa-2,4-diene-1-carboxylate is COC(=O)C1C=CC(c2nc3cc(C(F)(F)F)cnc3n2C)=CC1=S(=O)=O.
What is the InChIKey of methyl 4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-6-sulfonylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is HKKGQVVXGYAWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O4S/c1-22-13(21-11-6-9(16(17,18)19)7-20-14(11)22)8-3-4-10(15(23)26-2)12(5-8)27(24)25/h3-7,10H,1-2H3.
What are the key properties of methyl 4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-6-sulfonylcyclohexa-2,4-diene-1-carboxylate?
methyl 4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-6-sulfonylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 399.35 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-6-sulfonylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 141417275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).