3-[[6-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine

C22H17F2N3O2 — CID 58442206

IUPAC3-[[6-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESFC1(F)Oc2cccc(CCc3ccc(Cc4c[nH]c5ncccc45)cn3)c2O1
InChIInChI=1S/C22H17F2N3O2/c23-22(24)28-19-5-1-3-15(20(19)29-22)7-9-17-8-6-14(12-26-17)11-16-13-27-21-18(16)4-2-10-25-21/h1-6,8,10,12-13H,7,9,11H2,(H,25,27)
InChIKeyKMZFEMUCDCTAEP-UHFFFAOYSA-N
MW393.39 g/mol
LogP4.66
Rot. Bonds5

About 3-[[6-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine

3-[[6-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 58442206) has the molecular formula C22H17F2N3O2 and a molecular weight of 393.39 g/mol. Its IUPAC name is 3-[[6-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[[6-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID58442206
Molecular FormulaC22H17F2N3O2
Molecular Weight393.39 g/mol
Exact Mass393.13
IUPAC Name3-[[6-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESFC1(F)Oc2cccc(CCc3ccc(Cc4c[nH]c5ncccc45)cn3)c2O1
InChIInChI=1S/C22H17F2N3O2/c23-22(24)28-19-5-1-3-15(20(19)29-22)7-9-17-8-6-14(12-26-17)11-16-13-27-21-18(16)4-2-10-25-21/h1-6,8,10,12-13H,7,9,11H2,(H,25,27)
InChIKeyKMZFEMUCDCTAEP-UHFFFAOYSA-N
XLogP4.66
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[[6-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine (CID 58442206) is 3-[[6-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[[6-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[[6-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine is FC1(F)Oc2cccc(CCc3ccc(Cc4c[nH]c5ncccc45)cn3)c2O1.
What is the InChIKey of 3-[[6-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is KMZFEMUCDCTAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O2/c23-22(24)28-19-5-1-3-15(20(19)29-22)7-9-17-8-6-14(12-26-17)11-16-13-27-21-18(16)4-2-10-25-21/h1-6,8,10,12-13H,7,9,11H2,(H,25,27).
What are the key properties of 3-[[6-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
3-[[6-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 393.39 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 58442206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).