5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;2,2,2-trifluoro-N-methylethanamine

C17H15F4N3O — CID 142811564

IUPAC5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;2,2,2-trifluoro-N-methylethanamine
SMILESCNCC(F)(F)F.O=Cc1c[nH]c2ncc(-c3cccc(F)c3)cc12
InChIInChI=1S/C14H9FN2O.C3H6F3N/c15-12-3-1-2-9(4-12)10-5-13-11(8-18)7-17-14(13)16-6-10;1-7-2-3(4,5)6/h1-8H,(H,16,17);7H,2H2,1H3
InChIKeyIPDSYRZAMANAQW-UHFFFAOYSA-N
MW353.32 g/mol
LogP3.95
Rot. Bonds3

About 5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;2,2,2-trifluoro-N-methylethanamine

5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;2,2,2-trifluoro-N-methylethanamine (PubChem CID 142811564) has the molecular formula C17H15F4N3O and a molecular weight of 353.32 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;2,2,2-trifluoro-N-methylethanamine.

Molecular Properties

Compound Name5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;2,2,2-trifluoro-N-methylethanamine
PubChem CID142811564
Molecular FormulaC17H15F4N3O
Molecular Weight353.32 g/mol
Exact Mass353.12
IUPAC Name5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;2,2,2-trifluoro-N-methylethanamine
SMILESCNCC(F)(F)F.O=Cc1c[nH]c2ncc(-c3cccc(F)c3)cc12
InChIInChI=1S/C14H9FN2O.C3H6F3N/c15-12-3-1-2-9(4-12)10-5-13-11(8-18)7-17-14(13)16-6-10;1-7-2-3(4,5)6/h1-8H,(H,16,17);7H,2H2,1H3
InChIKeyIPDSYRZAMANAQW-UHFFFAOYSA-N
XLogP3.95
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;2,2,2-trifluoro-N-methylethanamine?
The IUPAC name of 5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;2,2,2-trifluoro-N-methylethanamine (CID 142811564) is 5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;2,2,2-trifluoro-N-methylethanamine.
What is the SMILES notation for 5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;2,2,2-trifluoro-N-methylethanamine?
The canonical SMILES for 5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;2,2,2-trifluoro-N-methylethanamine is CNCC(F)(F)F.O=Cc1c[nH]c2ncc(-c3cccc(F)c3)cc12.
What is the InChIKey of 5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;2,2,2-trifluoro-N-methylethanamine?
The InChIKey is IPDSYRZAMANAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN2O.C3H6F3N/c15-12-3-1-2-9(4-12)10-5-13-11(8-18)7-17-14(13)16-6-10;1-7-2-3(4,5)6/h1-8H,(H,16,17);7H,2H2,1H3.
What are the key properties of 5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;2,2,2-trifluoro-N-methylethanamine?
5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;2,2,2-trifluoro-N-methylethanamine has a molecular weight of 353.32 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;2,2,2-trifluoro-N-methylethanamine is sourced from PubChem (CID 142811564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).