5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine

C20H9Cl2F3N2O2 — CID 75203191

IUPAC5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESFc1cccc(Cl)c1-c1cc2cc(-c3cc4c(cc3Cl)OC(F)(F)O4)cnc2[nH]1
InChIInChI=1S/C20H9Cl2F3N2O2/c21-12-2-1-3-14(23)18(12)15-5-9-4-10(8-26-19(9)27-15)11-6-16-17(7-13(11)22)29-20(24,25)28-16/h1-8H,(H,26,27)
InChIKeyJFBRNHFRUHYLAF-UHFFFAOYSA-N
MW437.20 g/mol
LogP6.66
Rot. Bonds2

About 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine

5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 75203191) has the molecular formula C20H9Cl2F3N2O2 and a molecular weight of 437.20 g/mol. Its IUPAC name is 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID75203191
Molecular FormulaC20H9Cl2F3N2O2
Molecular Weight437.20 g/mol
Exact Mass436.00
IUPAC Name5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESFc1cccc(Cl)c1-c1cc2cc(-c3cc4c(cc3Cl)OC(F)(F)O4)cnc2[nH]1
InChIInChI=1S/C20H9Cl2F3N2O2/c21-12-2-1-3-14(23)18(12)15-5-9-4-10(8-26-19(9)27-15)11-6-16-17(7-13(11)22)29-20(24,25)28-16/h1-8H,(H,26,27)
InChIKeyJFBRNHFRUHYLAF-UHFFFAOYSA-N
XLogP6.66
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.20
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine (CID 75203191) is 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine is Fc1cccc(Cl)c1-c1cc2cc(-c3cc4c(cc3Cl)OC(F)(F)O4)cnc2[nH]1.
What is the InChIKey of 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is JFBRNHFRUHYLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9Cl2F3N2O2/c21-12-2-1-3-14(23)18(12)15-5-9-4-10(8-26-19(9)27-15)11-6-16-17(7-13(11)22)29-20(24,25)28-16/h1-8H,(H,26,27).
What are the key properties of 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine?
5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 437.20 g/mol, XLogP of 6.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 75203191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).