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

C24H21F2N3O2S — CID 90226160

IUPAC3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCC(c1ccc(-c2cnc3[nH]cc(-c4cccc5c4OC(F)(F)O5)c3c2)s1)N1CCCC1
InChIInChI=1S/C24H21F2N3O2S/c1-14(29-9-2-3-10-29)20-7-8-21(32-20)15-11-17-18(13-28-23(17)27-12-15)16-5-4-6-19-22(16)31-24(25,26)30-19/h4-8,11-14H,2-3,9-10H2,1H3,(H,27,28)
InChIKeyKHBRGOPOZDUTLT-UHFFFAOYSA-N
MW453.51 g/mol
LogP6.44
Rot. Bonds4

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

3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90226160) 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-(1-pyrrolidin-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-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID90226160
Molecular FormulaC24H21F2N3O2S
Molecular Weight453.51 g/mol
Exact Mass453.13
IUPAC Name3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCC(c1ccc(-c2cnc3[nH]cc(-c4cccc5c4OC(F)(F)O5)c3c2)s1)N1CCCC1
InChIInChI=1S/C24H21F2N3O2S/c1-14(29-9-2-3-10-29)20-7-8-21(32-20)15-11-17-18(13-28-23(17)27-12-15)16-5-4-6-19-22(16)31-24(25,26)30-19/h4-8,11-14H,2-3,9-10H2,1H3,(H,27,28)
InChIKeyKHBRGOPOZDUTLT-UHFFFAOYSA-N
XLogP6.44
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 ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-pyrrolidin-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-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine (CID 90226160) is 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-pyrrolidin-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-pyrrolidin-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-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine is CC(c1ccc(-c2cnc3[nH]cc(-c4cccc5c4OC(F)(F)O5)c3c2)s1)N1CCCC1.
What is the InChIKey of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is KHBRGOPOZDUTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O2S/c1-14(29-9-2-3-10-29)20-7-8-21(32-20)15-11-17-18(13-28-23(17)27-12-15)16-5-4-6-19-22(16)31-24(25,26)30-19/h4-8,11-14H,2-3,9-10H2,1H3,(H,27,28).
What are the key properties of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine?
3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 453.51 g/mol, XLogP of 6.44, 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-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90226160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).