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

C23H19F2N3O2S — CID 90221003

IUPAC3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESFC1(F)Oc2cccc(-c3c[nH]c4ncc(-c5ccc(CN6CCCC6)s5)cc34)c2O1
InChIInChI=1S/C23H19F2N3O2S/c24-23(25)29-19-5-3-4-16(21(19)30-23)18-12-27-22-17(18)10-14(11-26-22)20-7-6-15(31-20)13-28-8-1-2-9-28/h3-7,10-12H,1-2,8-9,13H2,(H,26,27)
InChIKeyKMOVIHDDHRLMGY-UHFFFAOYSA-N
MW439.49 g/mol
LogP5.88
Rot. Bonds4

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

3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90221003) has the molecular formula C23H19F2N3O2S and a molecular weight of 439.49 g/mol. Its IUPAC name is 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(pyrrolidin-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-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID90221003
Molecular FormulaC23H19F2N3O2S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESFC1(F)Oc2cccc(-c3c[nH]c4ncc(-c5ccc(CN6CCCC6)s5)cc34)c2O1
InChIInChI=1S/C23H19F2N3O2S/c24-23(25)29-19-5-3-4-16(21(19)30-23)18-12-27-22-17(18)10-14(11-26-22)20-7-6-15(31-20)13-28-8-1-2-9-28/h3-7,10-12H,1-2,8-9,13H2,(H,26,27)
InChIKeyKMOVIHDDHRLMGY-UHFFFAOYSA-N
XLogP5.88
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.49
LogP ≤ 55.88
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-(pyrrolidin-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-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine (CID 90221003) is 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(pyrrolidin-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-(pyrrolidin-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-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine is FC1(F)Oc2cccc(-c3c[nH]c4ncc(-c5ccc(CN6CCCC6)s5)cc34)c2O1.
What is the InChIKey of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is KMOVIHDDHRLMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O2S/c24-23(25)29-19-5-3-4-16(21(19)30-23)18-12-27-22-17(18)10-14(11-26-22)20-7-6-15(31-20)13-28-8-1-2-9-28/h3-7,10-12H,1-2,8-9,13H2,(H,26,27).
What are the key properties of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine?
3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 439.49 g/mol, XLogP of 5.88, 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-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90221003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).