3-[[6-[2-(2-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine

C22H19ClFN3O — CID 58259249

IUPAC3-[[6-[2-(2-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cnc2[nH]cc(Cc3ccc(CCc4ccccc4Cl)nc3F)c2c1
InChIInChI=1S/C22H19ClFN3O/c1-28-18-11-19-16(12-25-22(19)26-13-18)10-15-7-9-17(27-21(15)24)8-6-14-4-2-3-5-20(14)23/h2-5,7,9,11-13H,6,8,10H2,1H3,(H,25,26)
InChIKeyMOZFVXAMHXNBLI-UHFFFAOYSA-N
MW395.87 g/mol
LogP5.14
Rot. Bonds6

About 3-[[6-[2-(2-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine

3-[[6-[2-(2-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine (PubChem CID 58259249) has the molecular formula C22H19ClFN3O and a molecular weight of 395.87 g/mol. Its IUPAC name is 3-[[6-[2-(2-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[[6-[2-(2-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine
PubChem CID58259249
Molecular FormulaC22H19ClFN3O
Molecular Weight395.87 g/mol
Exact Mass395.12
IUPAC Name3-[[6-[2-(2-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cnc2[nH]cc(Cc3ccc(CCc4ccccc4Cl)nc3F)c2c1
InChIInChI=1S/C22H19ClFN3O/c1-28-18-11-19-16(12-25-22(19)26-13-18)10-15-7-9-17(27-21(15)24)8-6-14-4-2-3-5-20(14)23/h2-5,7,9,11-13H,6,8,10H2,1H3,(H,25,26)
InChIKeyMOZFVXAMHXNBLI-UHFFFAOYSA-N
XLogP5.14
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.87
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-[[6-[2-(2-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine with MolForge

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Related Compounds

Rwj-68354
CID 9819053
4-[(E)-2-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}ethenyl]-N-ethylpyridin-2-amine
CID 23646992
5-[(5-Methoxy-1h-Pyrrolo[2,3-B]pyridin-3-Yl)methyl]-N-[4-(Trifluoromethyl)benzyl]pyridin-2-Amine
CID 59593266
6-Amino-2-(4-fluorophenyl)-4-benzyloxy-3-(4-pyridyl)-1h-pyrrolo[2,3-b]pyridine
CID 10386848
N-[2-(5-methoxy-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]acetamide
CID 19703003
4-[(E)-2-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}ethenyl]-N-methylpyridin-2-amine
CID 23646991
(2S)-2-[[6-(3-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 162651768
4-butoxy-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 10833355
4-butoxy-2-(4-fluorophenyl)-6-methoxy-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine
CID 44341384
N-(2-methoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 44416017
5-(3-methoxyphenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine
CID 60156098
2-methoxy-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline
CID 60156100

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[2-(2-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[[6-[2-(2-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine (CID 58259249) is 3-[[6-[2-(2-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[[6-[2-(2-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[[6-[2-(2-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine is COc1cnc2[nH]cc(Cc3ccc(CCc4ccccc4Cl)nc3F)c2c1.
What is the InChIKey of 3-[[6-[2-(2-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is MOZFVXAMHXNBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O/c1-28-18-11-19-16(12-25-22(19)26-13-18)10-15-7-9-17(27-21(15)24)8-6-14-4-2-3-5-20(14)23/h2-5,7,9,11-13H,6,8,10H2,1H3,(H,25,26).
What are the key properties of 3-[[6-[2-(2-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine?
3-[[6-[2-(2-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 395.87 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[2-(2-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 58259249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).