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'}

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

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

Launch Full Analysis

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).