3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine

C25H23F2N3O2S — CID 90226144

IUPAC3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCC(c1ccc(-c2cnc3[nH]cc(-c4cccc5c4OC(F)(F)O5)c3c2)s1)N1CCCCC1
InChIInChI=1S/C25H23F2N3O2S/c1-15(30-10-3-2-4-11-30)21-8-9-22(33-21)16-12-18-19(14-29-24(18)28-13-16)17-6-5-7-20-23(17)32-25(26,27)31-20/h5-9,12-15H,2-4,10-11H2,1H3,(H,28,29)
InChIKeyJLGMBMJDJDNRMT-UHFFFAOYSA-N
MW467.54 g/mol
LogP6.83
Rot. Bonds4

About 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine

3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90226144) has the molecular formula C25H23F2N3O2S and a molecular weight of 467.54 g/mol. Its IUPAC name is 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID90226144
Molecular FormulaC25H23F2N3O2S
Molecular Weight467.54 g/mol
Exact Mass467.15
IUPAC Name3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCC(c1ccc(-c2cnc3[nH]cc(-c4cccc5c4OC(F)(F)O5)c3c2)s1)N1CCCCC1
InChIInChI=1S/C25H23F2N3O2S/c1-15(30-10-3-2-4-11-30)21-8-9-22(33-21)16-12-18-19(14-29-24(18)28-13-16)17-6-5-7-20-23(17)32-25(26,27)31-20/h5-9,12-15H,2-4,10-11H2,1H3,(H,28,29)
InChIKeyJLGMBMJDJDNRMT-UHFFFAOYSA-N
XLogP6.83
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine (CID 90226144) is 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine is CC(c1ccc(-c2cnc3[nH]cc(-c4cccc5c4OC(F)(F)O5)c3c2)s1)N1CCCCC1.
What is the InChIKey of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is JLGMBMJDJDNRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O2S/c1-15(30-10-3-2-4-11-30)21-8-9-22(33-21)16-12-18-19(14-29-24(18)28-13-16)17-6-5-7-20-23(17)32-25(26,27)31-20/h5-9,12-15H,2-4,10-11H2,1H3,(H,28,29).
What are the key properties of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine?
3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 467.54 g/mol, XLogP of 6.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90226144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).