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

C23H19F2N3O3S — CID 90221111

IUPAC4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine
SMILESFC1(F)Oc2cccc(-c3c[nH]c4ncc(-c5ccc(CN6CCOCC6)s5)cc34)c2O1
InChIInChI=1S/C23H19F2N3O3S/c24-23(25)30-19-3-1-2-16(21(19)31-23)18-12-27-22-17(18)10-14(11-26-22)20-5-4-15(32-20)13-28-6-8-29-9-7-28/h1-5,10-12H,6-9,13H2,(H,26,27)
InChIKeyXNEQDBUMWGUHFS-UHFFFAOYSA-N
MW455.49 g/mol
LogP5.11
Rot. Bonds4

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

4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine (PubChem CID 90221111) has the molecular formula C23H19F2N3O3S and a molecular weight of 455.49 g/mol. Its IUPAC name is 4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine
PubChem CID90221111
Molecular FormulaC23H19F2N3O3S
Molecular Weight455.49 g/mol
Exact Mass455.11
IUPAC Name4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine
SMILESFC1(F)Oc2cccc(-c3c[nH]c4ncc(-c5ccc(CN6CCOCC6)s5)cc34)c2O1
InChIInChI=1S/C23H19F2N3O3S/c24-23(25)30-19-3-1-2-16(21(19)31-23)18-12-27-22-17(18)10-14(11-26-22)20-5-4-15(32-20)13-28-6-8-29-9-7-28/h1-5,10-12H,6-9,13H2,(H,26,27)
InChIKeyXNEQDBUMWGUHFS-UHFFFAOYSA-N
XLogP5.11
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.49
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine?
The IUPAC name of 4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine (CID 90221111) is 4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine.
What is the SMILES notation for 4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine?
The canonical SMILES for 4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine is FC1(F)Oc2cccc(-c3c[nH]c4ncc(-c5ccc(CN6CCOCC6)s5)cc34)c2O1.
What is the InChIKey of 4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine?
The InChIKey is XNEQDBUMWGUHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O3S/c24-23(25)30-19-3-1-2-16(21(19)31-23)18-12-27-22-17(18)10-14(11-26-22)20-5-4-15(32-20)13-28-6-8-29-9-7-28/h1-5,10-12H,6-9,13H2,(H,26,27).
What are the key properties of 4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine?
4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine has a molecular weight of 455.49 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine is sourced from PubChem (CID 90221111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).