6-(1-benzylpyrazol-4-yl)-1-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrrolo[3,2-b]pyridine

C25H19Cl2FN4O — CID 46235051

IUPAC6-(1-benzylpyrazol-4-yl)-1-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrrolo[3,2-b]pyridine
SMILESCC(On1ccc2ncc(-c3cnn(Cc4ccccc4)c3)cc21)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C25H19Cl2FN4O/c1-16(24-20(26)7-8-21(28)25(24)27)33-32-10-9-22-23(32)11-18(12-29-22)19-13-30-31(15-19)14-17-5-3-2-4-6-17/h2-13,15-16H,14H2,1H3
InChIKeyOECATFKEUNHGQH-UHFFFAOYSA-N
MW481.36 g/mol
LogP6.58
Rot. Bonds6

About 6-(1-benzylpyrazol-4-yl)-1-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrrolo[3,2-b]pyridine

6-(1-benzylpyrazol-4-yl)-1-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrrolo[3,2-b]pyridine (PubChem CID 46235051) has the molecular formula C25H19Cl2FN4O and a molecular weight of 481.36 g/mol. Its IUPAC name is 6-(1-benzylpyrazol-4-yl)-1-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name6-(1-benzylpyrazol-4-yl)-1-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrrolo[3,2-b]pyridine
PubChem CID46235051
Molecular FormulaC25H19Cl2FN4O
Molecular Weight481.36 g/mol
Exact Mass480.09
IUPAC Name6-(1-benzylpyrazol-4-yl)-1-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrrolo[3,2-b]pyridine
SMILESCC(On1ccc2ncc(-c3cnn(Cc4ccccc4)c3)cc21)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C25H19Cl2FN4O/c1-16(24-20(26)7-8-21(28)25(24)27)33-32-10-9-22-23(32)11-18(12-29-22)19-13-30-31(15-19)14-17-5-3-2-4-6-17/h2-13,15-16H,14H2,1H3
InChIKeyOECATFKEUNHGQH-UHFFFAOYSA-N
XLogP6.58
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.36
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1-benzylpyrazol-4-yl)-1-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrrolo[3,2-b]pyridine?
The IUPAC name of 6-(1-benzylpyrazol-4-yl)-1-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrrolo[3,2-b]pyridine (CID 46235051) is 6-(1-benzylpyrazol-4-yl)-1-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 6-(1-benzylpyrazol-4-yl)-1-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrrolo[3,2-b]pyridine?
The canonical SMILES for 6-(1-benzylpyrazol-4-yl)-1-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrrolo[3,2-b]pyridine is CC(On1ccc2ncc(-c3cnn(Cc4ccccc4)c3)cc21)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 6-(1-benzylpyrazol-4-yl)-1-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrrolo[3,2-b]pyridine?
The InChIKey is OECATFKEUNHGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2FN4O/c1-16(24-20(26)7-8-21(28)25(24)27)33-32-10-9-22-23(32)11-18(12-29-22)19-13-30-31(15-19)14-17-5-3-2-4-6-17/h2-13,15-16H,14H2,1H3.
What are the key properties of 6-(1-benzylpyrazol-4-yl)-1-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrrolo[3,2-b]pyridine?
6-(1-benzylpyrazol-4-yl)-1-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrrolo[3,2-b]pyridine has a molecular weight of 481.36 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzylpyrazol-4-yl)-1-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 46235051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).