2-(2,3-difluorophenyl)-3-(dimethylamino)-1-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one

C18H14F3N3O — CID 69207696

IUPAC2-(2,3-difluorophenyl)-3-(dimethylamino)-1-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one
SMILESCN(C)C=C(C(=O)c1c[nH]c2nccc(F)c12)c1cccc(F)c1F
InChIInChI=1S/C18H14F3N3O/c1-24(2)9-12(10-4-3-5-14(20)16(10)21)17(25)11-8-23-18-15(11)13(19)6-7-22-18/h3-9H,1-2H3,(H,22,23)
InChIKeyIYNXVWKJONDLCD-UHFFFAOYSA-N
MW345.32 g/mol
LogP3.77
Rot. Bonds4

About 2-(2,3-difluorophenyl)-3-(dimethylamino)-1-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one

2-(2,3-difluorophenyl)-3-(dimethylamino)-1-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one (PubChem CID 69207696) has the molecular formula C18H14F3N3O and a molecular weight of 345.32 g/mol. Its IUPAC name is 2-(2,3-difluorophenyl)-3-(dimethylamino)-1-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name2-(2,3-difluorophenyl)-3-(dimethylamino)-1-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one
PubChem CID69207696
Molecular FormulaC18H14F3N3O
Molecular Weight345.32 g/mol
Exact Mass345.11
IUPAC Name2-(2,3-difluorophenyl)-3-(dimethylamino)-1-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one
SMILESCN(C)C=C(C(=O)c1c[nH]c2nccc(F)c12)c1cccc(F)c1F
InChIInChI=1S/C18H14F3N3O/c1-24(2)9-12(10-4-3-5-14(20)16(10)21)17(25)11-8-23-18-15(11)13(19)6-7-22-18/h3-9H,1-2H3,(H,22,23)
InChIKeyIYNXVWKJONDLCD-UHFFFAOYSA-N
XLogP3.77
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(2,3-difluorophenyl)-3-(dimethylamino)-1-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one 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 2-(2,3-difluorophenyl)-3-(dimethylamino)-1-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one?
The IUPAC name of 2-(2,3-difluorophenyl)-3-(dimethylamino)-1-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one (CID 69207696) is 2-(2,3-difluorophenyl)-3-(dimethylamino)-1-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one.
What is the SMILES notation for 2-(2,3-difluorophenyl)-3-(dimethylamino)-1-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one?
The canonical SMILES for 2-(2,3-difluorophenyl)-3-(dimethylamino)-1-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one is CN(C)C=C(C(=O)c1c[nH]c2nccc(F)c12)c1cccc(F)c1F.
What is the InChIKey of 2-(2,3-difluorophenyl)-3-(dimethylamino)-1-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one?
The InChIKey is IYNXVWKJONDLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O/c1-24(2)9-12(10-4-3-5-14(20)16(10)21)17(25)11-8-23-18-15(11)13(19)6-7-22-18/h3-9H,1-2H3,(H,22,23).
What are the key properties of 2-(2,3-difluorophenyl)-3-(dimethylamino)-1-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one?
2-(2,3-difluorophenyl)-3-(dimethylamino)-1-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one has a molecular weight of 345.32 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluorophenyl)-3-(dimethylamino)-1-(4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one is sourced from PubChem (CID 69207696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).