4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine

C24H21F2N3O3S — CID 90226145

IUPAC4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine
SMILESCC(c1ccc(-c2cnc3[nH]cc(-c4cccc5c4OC(F)(F)O5)c3c2)s1)N1CCOCC1
InChIInChI=1S/C24H21F2N3O3S/c1-14(29-7-9-30-10-8-29)20-5-6-21(33-20)15-11-17-18(13-28-23(17)27-12-15)16-3-2-4-19-22(16)32-24(25,26)31-19/h2-6,11-14H,7-10H2,1H3,(H,27,28)
InChIKeyNEVHZUBWKOWITH-UHFFFAOYSA-N
MW469.51 g/mol
LogP5.67
Rot. Bonds4

About 4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine

4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine (PubChem CID 90226145) has the molecular formula C24H21F2N3O3S and a molecular weight of 469.51 g/mol. Its IUPAC name is 4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine.

Molecular Properties

Compound Name4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine
PubChem CID90226145
Molecular FormulaC24H21F2N3O3S
Molecular Weight469.51 g/mol
Exact Mass469.13
IUPAC Name4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine
SMILESCC(c1ccc(-c2cnc3[nH]cc(-c4cccc5c4OC(F)(F)O5)c3c2)s1)N1CCOCC1
InChIInChI=1S/C24H21F2N3O3S/c1-14(29-7-9-30-10-8-29)20-5-6-21(33-20)15-11-17-18(13-28-23(17)27-12-15)16-3-2-4-19-22(16)32-24(25,26)31-19/h2-6,11-14H,7-10H2,1H3,(H,27,28)
InChIKeyNEVHZUBWKOWITH-UHFFFAOYSA-N
XLogP5.67
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.51
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine 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 4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine?
The IUPAC name of 4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine (CID 90226145) is 4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine.
What is the SMILES notation for 4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine?
The canonical SMILES for 4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine is CC(c1ccc(-c2cnc3[nH]cc(-c4cccc5c4OC(F)(F)O5)c3c2)s1)N1CCOCC1.
What is the InChIKey of 4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine?
The InChIKey is NEVHZUBWKOWITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O3S/c1-14(29-7-9-30-10-8-29)20-5-6-21(33-20)15-11-17-18(13-28-23(17)27-12-15)16-3-2-4-19-22(16)32-24(25,26)31-19/h2-6,11-14H,7-10H2,1H3,(H,27,28).
What are the key properties of 4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine?
4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine has a molecular weight of 469.51 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine is sourced from PubChem (CID 90226145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).