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

C22H17F2N3O3S — CID 121241429

IUPAC4-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]morpholine
SMILESFC1(F)Oc2ccc(-c3c[nH]c4ncc(-c5ccc(N6CCOCC6)s5)cc34)cc2O1
InChIInChI=1S/C22H17F2N3O3S/c23-22(24)29-17-2-1-13(10-18(17)30-22)16-12-26-21-15(16)9-14(11-25-21)19-3-4-20(31-19)27-5-7-28-8-6-27/h1-4,9-12H,5-8H2,(H,25,26)
InChIKeyFBFDZBJDLWGCRS-UHFFFAOYSA-N
MW441.46 g/mol
LogP5.12
Rot. Bonds3

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

4-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]morpholine (PubChem CID 121241429) has the molecular formula C22H17F2N3O3S and a molecular weight of 441.46 g/mol. Its IUPAC name is 4-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]morpholine.

Molecular Properties

Compound Name4-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]morpholine
PubChem CID121241429
Molecular FormulaC22H17F2N3O3S
Molecular Weight441.46 g/mol
Exact Mass441.10
IUPAC Name4-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]morpholine
SMILESFC1(F)Oc2ccc(-c3c[nH]c4ncc(-c5ccc(N6CCOCC6)s5)cc34)cc2O1
InChIInChI=1S/C22H17F2N3O3S/c23-22(24)29-17-2-1-13(10-18(17)30-22)16-12-26-21-15(16)9-14(11-25-21)19-3-4-20(31-19)27-5-7-28-8-6-27/h1-4,9-12H,5-8H2,(H,25,26)
InChIKeyFBFDZBJDLWGCRS-UHFFFAOYSA-N
XLogP5.12
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.46
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]morpholine?
The IUPAC name of 4-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]morpholine (CID 121241429) is 4-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]morpholine.
What is the SMILES notation for 4-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]morpholine?
The canonical SMILES for 4-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]morpholine is FC1(F)Oc2ccc(-c3c[nH]c4ncc(-c5ccc(N6CCOCC6)s5)cc34)cc2O1.
What is the InChIKey of 4-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]morpholine?
The InChIKey is FBFDZBJDLWGCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O3S/c23-22(24)29-17-2-1-13(10-18(17)30-22)16-12-26-21-15(16)9-14(11-25-21)19-3-4-20(31-19)27-5-7-28-8-6-27/h1-4,9-12H,5-8H2,(H,25,26).
What are the key properties of 4-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]morpholine?
4-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]morpholine has a molecular weight of 441.46 g/mol, XLogP of 5.12, 3 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-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]morpholine is sourced from PubChem (CID 121241429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).