ethyl 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

C15H12F3N3O2S — CID 66845785

IUPACethyl 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C(F)(F)F)cnc2n1Cc1nccs1
InChIInChI=1S/C15H12F3N3O2S/c1-2-23-14(22)11-6-9-5-10(15(16,17)18)7-20-13(9)21(11)8-12-19-3-4-24-12/h3-7H,2,8H2,1H3
InChIKeyZWMWHRZRBJUEKM-UHFFFAOYSA-N
MW355.34 g/mol
LogP3.74
Rot. Bonds4

About ethyl 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

ethyl 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 66845785) has the molecular formula C15H12F3N3O2S and a molecular weight of 355.34 g/mol. Its IUPAC name is ethyl 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID66845785
Molecular FormulaC15H12F3N3O2S
Molecular Weight355.34 g/mol
Exact Mass355.06
IUPAC Nameethyl 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C(F)(F)F)cnc2n1Cc1nccs1
InChIInChI=1S/C15H12F3N3O2S/c1-2-23-14(22)11-6-9-5-10(15(16,17)18)7-20-13(9)21(11)8-12-19-3-4-24-12/h3-7H,2,8H2,1H3
InChIKeyZWMWHRZRBJUEKM-UHFFFAOYSA-N
XLogP3.74
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

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Related Compounds

methyl 5-(thiophen-2-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 70866177
methyl 5-(thiophene-2-carbonylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 89891803
[(1S)-1-(1,3-thiazol-2-yl)ethyl] 3-methylimidazo[4,5-b]pyridine-6-carboxylate
CID 99858329
Ethyl 5-fluoro-1-[(1,3-thiazol-2-yl)methyl]-1H-indole-2-carboxylate
CID 15978861
1h-Pyrrolo[2,3-b]pyridine-2-carboxylic acid,1-[(3-fluorophenyl)methyl]-,ethyl ester
CID 44608255
Ethyl 4-[(3,4-difluorophenyl)methyl]pyrrolo[2,3-d][1,3]thiazole-5-carboxylate
CID 53894898
Ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzoate
CID 57538745
Ethyl 4-[[4-[2-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzoate
CID 57538787
Ethyl 1-benzyl-5-fluoro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 66811642
ethyl 5-fluoro-1-[(4-pyridyl)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 66811834
Ethyl 1-benzyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 66811946
Ethyl 5-trifluoromethyl-1-[(thiazol-2-yl)]methyl-1H-indole-2-carboxylate
CID 66888728

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 66845785) is ethyl 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1cc2cc(C(F)(F)F)cnc2n1Cc1nccs1.
What is the InChIKey of ethyl 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is ZWMWHRZRBJUEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O2S/c1-2-23-14(22)11-6-9-5-10(15(16,17)18)7-20-13(9)21(11)8-12-19-3-4-24-12/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
ethyl 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 355.34 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 66845785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).