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

C24H21F2N3O2S — CID 90221255

IUPAC3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESFC1(F)Oc2cccc(-c3c[nH]c4ncc(-c5ccc(CN6CCCCC6)s5)cc34)c2O1
InChIInChI=1S/C24H21F2N3O2S/c25-24(26)30-20-6-4-5-17(22(20)31-24)19-13-28-23-18(19)11-15(12-27-23)21-8-7-16(32-21)14-29-9-2-1-3-10-29/h4-8,11-13H,1-3,9-10,14H2,(H,27,28)
InChIKeyRDSOUGNBPMROFC-UHFFFAOYSA-N
MW453.51 g/mol
LogP6.27
Rot. Bonds4

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

3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90221255) has the molecular formula C24H21F2N3O2S and a molecular weight of 453.51 g/mol. Its IUPAC name is 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID90221255
Molecular FormulaC24H21F2N3O2S
Molecular Weight453.51 g/mol
Exact Mass453.13
IUPAC Name3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESFC1(F)Oc2cccc(-c3c[nH]c4ncc(-c5ccc(CN6CCCCC6)s5)cc34)c2O1
InChIInChI=1S/C24H21F2N3O2S/c25-24(26)30-20-6-4-5-17(22(20)31-24)19-13-28-23-18(19)11-15(12-27-23)21-8-7-16(32-21)14-29-9-2-1-3-10-29/h4-8,11-13H,1-3,9-10,14H2,(H,27,28)
InChIKeyRDSOUGNBPMROFC-UHFFFAOYSA-N
XLogP6.27
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.51
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine (CID 90221255) is 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(piperidin-1-ylmethyl)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-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine is FC1(F)Oc2cccc(-c3c[nH]c4ncc(-c5ccc(CN6CCCCC6)s5)cc34)c2O1.
What is the InChIKey of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is RDSOUGNBPMROFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O2S/c25-24(26)30-20-6-4-5-17(22(20)31-24)19-13-28-23-18(19)11-15(12-27-23)21-8-7-16(32-21)14-29-9-2-1-3-10-29/h4-8,11-13H,1-3,9-10,14H2,(H,27,28).
What are the key properties of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine?
3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 453.51 g/mol, XLogP of 6.27, 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-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90221255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).