1-[4-(4-amino-2-fluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trichloroethanone

C15H9Cl3FN3O2 — CID 21081505

IUPAC1-[4-(4-amino-2-fluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trichloroethanone
SMILESNc1ccc(Oc2ccnc3[nH]cc(C(=O)C(Cl)(Cl)Cl)c23)c(F)c1
InChIInChI=1S/C15H9Cl3FN3O2/c16-15(17,18)13(23)8-6-22-14-12(8)11(3-4-21-14)24-10-2-1-7(20)5-9(10)19/h1-6H,20H2,(H,21,22)
InChIKeyOTAFFCQLEGELIA-UHFFFAOYSA-N
MW388.61 g/mol
LogP4.63
Rot. Bonds3

About 1-[4-(4-amino-2-fluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trichloroethanone

1-[4-(4-amino-2-fluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trichloroethanone (PubChem CID 21081505) has the molecular formula C15H9Cl3FN3O2 and a molecular weight of 388.61 g/mol. Its IUPAC name is 1-[4-(4-amino-2-fluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trichloroethanone.

Molecular Properties

Compound Name1-[4-(4-amino-2-fluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trichloroethanone
PubChem CID21081505
Molecular FormulaC15H9Cl3FN3O2
Molecular Weight388.61 g/mol
Exact Mass386.97
IUPAC Name1-[4-(4-amino-2-fluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trichloroethanone
SMILESNc1ccc(Oc2ccnc3[nH]cc(C(=O)C(Cl)(Cl)Cl)c23)c(F)c1
InChIInChI=1S/C15H9Cl3FN3O2/c16-15(17,18)13(23)8-6-22-14-12(8)11(3-4-21-14)24-10-2-1-7(20)5-9(10)19/h1-6H,20H2,(H,21,22)
InChIKeyOTAFFCQLEGELIA-UHFFFAOYSA-N
XLogP4.63
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.61
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-[4-(4-amino-2-fluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trichloroethanone 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 1-[4-(4-amino-2-fluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trichloroethanone?
The IUPAC name of 1-[4-(4-amino-2-fluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trichloroethanone (CID 21081505) is 1-[4-(4-amino-2-fluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trichloroethanone.
What is the SMILES notation for 1-[4-(4-amino-2-fluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trichloroethanone?
The canonical SMILES for 1-[4-(4-amino-2-fluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trichloroethanone is Nc1ccc(Oc2ccnc3[nH]cc(C(=O)C(Cl)(Cl)Cl)c23)c(F)c1.
What is the InChIKey of 1-[4-(4-amino-2-fluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trichloroethanone?
The InChIKey is OTAFFCQLEGELIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl3FN3O2/c16-15(17,18)13(23)8-6-22-14-12(8)11(3-4-21-14)24-10-2-1-7(20)5-9(10)19/h1-6H,20H2,(H,21,22).
What are the key properties of 1-[4-(4-amino-2-fluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trichloroethanone?
1-[4-(4-amino-2-fluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trichloroethanone has a molecular weight of 388.61 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-2-fluorophenoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,2,2-trichloroethanone is sourced from PubChem (CID 21081505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).