3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine

C19H13Cl2FN4 — CID 46215647

IUPAC3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine
SMILESCC(c1c(Cl)ccc(F)c1Cl)c1c[nH]c2ncc(-c3cncnc3)cc12
InChIInChI=1S/C19H13Cl2FN4/c1-10(17-15(20)2-3-16(22)18(17)21)14-8-26-19-13(14)4-11(7-25-19)12-5-23-9-24-6-12/h2-10H,1H3,(H,25,26)
InChIKeyUGRANSOABWHRIL-UHFFFAOYSA-N
MW387.25 g/mol
LogP5.62
Rot. Bonds3

About 3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine

3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 46215647) has the molecular formula C19H13Cl2FN4 and a molecular weight of 387.25 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine
PubChem CID46215647
Molecular FormulaC19H13Cl2FN4
Molecular Weight387.25 g/mol
Exact Mass386.05
IUPAC Name3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine
SMILESCC(c1c(Cl)ccc(F)c1Cl)c1c[nH]c2ncc(-c3cncnc3)cc12
InChIInChI=1S/C19H13Cl2FN4/c1-10(17-15(20)2-3-16(22)18(17)21)14-8-26-19-13(14)4-11(7-25-19)12-5-23-9-24-6-12/h2-10H,1H3,(H,25,26)
InChIKeyUGRANSOABWHRIL-UHFFFAOYSA-N
XLogP5.62
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.25
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine (CID 46215647) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine is CC(c1c(Cl)ccc(F)c1Cl)c1c[nH]c2ncc(-c3cncnc3)cc12.
What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is UGRANSOABWHRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2FN4/c1-10(17-15(20)2-3-16(22)18(17)21)14-8-26-19-13(14)4-11(7-25-19)12-5-23-9-24-6-12/h2-10H,1H3,(H,25,26).
What are the key properties of 3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine?
3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 387.25 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 46215647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).