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

C24H21F2N3O3S — CID 90226125

IUPAC4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine
SMILESCC(c1ccc(-c2cnc3[nH]cc(-c4ccc5c(c4)OC(F)(F)O5)c3c2)s1)N1CCOCC1
InChIInChI=1S/C24H21F2N3O3S/c1-14(29-6-8-30-9-7-29)21-4-5-22(33-21)16-10-17-18(13-28-23(17)27-12-16)15-2-3-19-20(11-15)32-24(25,26)31-19/h2-5,10-14H,6-9H2,1H3,(H,27,28)
InChIKeyYFDUWCLFQWYFQR-UHFFFAOYSA-N
MW469.51 g/mol
LogP5.67
Rot. Bonds4

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

4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine (PubChem CID 90226125) 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-5-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-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine
PubChem CID90226125
Molecular FormulaC24H21F2N3O3S
Molecular Weight469.51 g/mol
Exact Mass469.13
IUPAC Name4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine
SMILESCC(c1ccc(-c2cnc3[nH]cc(-c4ccc5c(c4)OC(F)(F)O5)c3c2)s1)N1CCOCC1
InChIInChI=1S/C24H21F2N3O3S/c1-14(29-6-8-30-9-7-29)21-4-5-22(33-21)16-10-17-18(13-28-23(17)27-12-16)15-2-3-19-20(11-15)32-24(25,26)31-19/h2-5,10-14H,6-9H2,1H3,(H,27,28)
InChIKeyYFDUWCLFQWYFQR-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-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-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-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine (CID 90226125) is 4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-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-5-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-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine is CC(c1ccc(-c2cnc3[nH]cc(-c4ccc5c(c4)OC(F)(F)O5)c3c2)s1)N1CCOCC1.
What is the InChIKey of 4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine?
The InChIKey is YFDUWCLFQWYFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O3S/c1-14(29-6-8-30-9-7-29)21-4-5-22(33-21)16-10-17-18(13-28-23(17)27-12-16)15-2-3-19-20(11-15)32-24(25,26)31-19/h2-5,10-14H,6-9H2,1H3,(H,27,28).
What are the key properties of 4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine?
4-[1-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-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-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine is sourced from PubChem (CID 90226125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).