2-fluoro-N-[3-[2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]propyl]benzamide;hydrochloride

C23H20ClF2N3O — CID 171700035

IUPAC2-fluoro-N-[3-[2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]propyl]benzamide;hydrochloride
SMILESCl.O=C(NCCCn1c(-c2ccc(F)cc2)cc2cccnc21)c1ccccc1F
InChIInChI=1S/C23H19F2N3O.ClH/c24-18-10-8-16(9-11-18)21-15-17-5-3-12-26-22(17)28(21)14-4-13-27-23(29)19-6-1-2-7-20(19)25;/h1-3,5-12,15H,4,13-14H2,(H,27,29);1H
InChIKeyATDMECWLKNZLOX-UHFFFAOYSA-N
MW427.88 g/mol
LogP5.22
Rot. Bonds6

About 2-fluoro-N-[3-[2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]propyl]benzamide;hydrochloride

2-fluoro-N-[3-[2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]propyl]benzamide;hydrochloride (PubChem CID 171700035) has the molecular formula C23H20ClF2N3O and a molecular weight of 427.88 g/mol. Its IUPAC name is 2-fluoro-N-[3-[2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]propyl]benzamide;hydrochloride.

Molecular Properties

Compound Name2-fluoro-N-[3-[2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]propyl]benzamide;hydrochloride
PubChem CID171700035
Molecular FormulaC23H20ClF2N3O
Molecular Weight427.88 g/mol
Exact Mass427.13
IUPAC Name2-fluoro-N-[3-[2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]propyl]benzamide;hydrochloride
SMILESCl.O=C(NCCCn1c(-c2ccc(F)cc2)cc2cccnc21)c1ccccc1F
InChIInChI=1S/C23H19F2N3O.ClH/c24-18-10-8-16(9-11-18)21-15-17-5-3-12-26-22(17)28(21)14-4-13-27-23(29)19-6-1-2-7-20(19)25;/h1-3,5-12,15H,4,13-14H2,(H,27,29);1H
InChIKeyATDMECWLKNZLOX-UHFFFAOYSA-N
XLogP5.22
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.88
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]propyl]-2-methylpyridine-3-carboxamide
CID 46965507
N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]propanamide
CID 51502985
N-(3,3-diphenylpropyl)-1-[(4-fluorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide
CID 26844208
N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]propanamide
CID 110245309
2-fluoro-N-[2-(3-methylimidazo[4,5-b]pyridin-2-yl)ethyl]benzamide
CID 53143732
2-methyl-N-[3-[2-(2-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]propyl]cyclopropane-1-carboxamide;hydrochloride
CID 171667295
1-[(2-fluorophenyl)methyl]-N-octyl-2-oxo-1,8-naphthyridine-3-carboxamide
CID 43996215
1-[(4-fluorophenyl)methyl]-2-oxo-N-(3-propan-2-yloxypropyl)-1,8-naphthyridine-3-carboxamide
CID 7620684
2-cyclopentyl-N-[3-[2-(2-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]propyl]acetamide;hydrochloride
CID 171667292
N-[2-(1-benzyl-2-oxoimidazo[4,5-b]pyridin-3-yl)ethyl]-2,4-difluorobenzamide
CID 71841245
cis-(1R,2S)-2-methyl-N-[3-[2-(2-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]propyl]cyclopropane-1-carboxamide
CID 51499433
2-ethoxy-N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)benzamide
CID 90556284

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-[2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]propyl]benzamide;hydrochloride?
The IUPAC name of 2-fluoro-N-[3-[2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]propyl]benzamide;hydrochloride (CID 171700035) is 2-fluoro-N-[3-[2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]propyl]benzamide;hydrochloride.
What is the SMILES notation for 2-fluoro-N-[3-[2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]propyl]benzamide;hydrochloride?
The canonical SMILES for 2-fluoro-N-[3-[2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]propyl]benzamide;hydrochloride is Cl.O=C(NCCCn1c(-c2ccc(F)cc2)cc2cccnc21)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[3-[2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]propyl]benzamide;hydrochloride?
The InChIKey is ATDMECWLKNZLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O.ClH/c24-18-10-8-16(9-11-18)21-15-17-5-3-12-26-22(17)28(21)14-4-13-27-23(29)19-6-1-2-7-20(19)25;/h1-3,5-12,15H,4,13-14H2,(H,27,29);1H.
What are the key properties of 2-fluoro-N-[3-[2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]propyl]benzamide;hydrochloride?
2-fluoro-N-[3-[2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]propyl]benzamide;hydrochloride has a molecular weight of 427.88 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-[2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]propyl]benzamide;hydrochloride is sourced from PubChem (CID 171700035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).