ethyl 3-amino-1-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxylate

C12H12F3N3O2 — CID 66545094

IUPACethyl 3-amino-1-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1c(N)c2ncc(C(F)(F)F)cc2n1C
InChIInChI=1S/C12H12F3N3O2/c1-3-20-11(19)10-8(16)9-7(18(10)2)4-6(5-17-9)12(13,14)15/h4-5H,3,16H2,1-2H3
InChIKeyDNWQRXKZEHOPSX-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.35
Rot. Bonds2

About ethyl 3-amino-1-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxylate

ethyl 3-amino-1-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxylate (PubChem CID 66545094) has the molecular formula C12H12F3N3O2 and a molecular weight of 287.24 g/mol. Its IUPAC name is ethyl 3-amino-1-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-1-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxylate
PubChem CID66545094
Molecular FormulaC12H12F3N3O2
Molecular Weight287.24 g/mol
Exact Mass287.09
IUPAC Nameethyl 3-amino-1-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1c(N)c2ncc(C(F)(F)F)cc2n1C
InChIInChI=1S/C12H12F3N3O2/c1-3-20-11(19)10-8(16)9-7(18(10)2)4-6(5-17-9)12(13,14)15/h4-5H,3,16H2,1-2H3
InChIKeyDNWQRXKZEHOPSX-UHFFFAOYSA-N
XLogP2.35
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-amino-1-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-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 ethyl 3-amino-1-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-amino-1-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxylate (CID 66545094) is ethyl 3-amino-1-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-1-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-amino-1-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxylate is CCOC(=O)c1c(N)c2ncc(C(F)(F)F)cc2n1C.
What is the InChIKey of ethyl 3-amino-1-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxylate?
The InChIKey is DNWQRXKZEHOPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2/c1-3-20-11(19)10-8(16)9-7(18(10)2)4-6(5-17-9)12(13,14)15/h4-5H,3,16H2,1-2H3.
What are the key properties of ethyl 3-amino-1-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxylate?
ethyl 3-amino-1-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxylate has a molecular weight of 287.24 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-1-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 66545094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).