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

C21H16F2N4O3S — CID 90220925

IUPAC4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine
SMILESFC1(F)Oc2ccc(-c3c[nH]c4ncc(-c5csc(N6CCOCC6)n5)cc34)cc2O1
InChIInChI=1S/C21H16F2N4O3S/c22-21(23)29-17-2-1-12(8-18(17)30-21)15-10-25-19-14(15)7-13(9-24-19)16-11-31-20(26-16)27-3-5-28-6-4-27/h1-2,7-11H,3-6H2,(H,24,25)
InChIKeyNNDLRAPDLWWQNC-UHFFFAOYSA-N
MW442.45 g/mol
LogP4.51
Rot. Bonds3

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

4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine (PubChem CID 90220925) has the molecular formula C21H16F2N4O3S and a molecular weight of 442.45 g/mol. Its IUPAC name is 4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine
PubChem CID90220925
Molecular FormulaC21H16F2N4O3S
Molecular Weight442.45 g/mol
Exact Mass442.09
IUPAC Name4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine
SMILESFC1(F)Oc2ccc(-c3c[nH]c4ncc(-c5csc(N6CCOCC6)n5)cc34)cc2O1
InChIInChI=1S/C21H16F2N4O3S/c22-21(23)29-17-2-1-12(8-18(17)30-21)15-10-25-19-14(15)7-13(9-24-19)16-11-31-20(26-16)27-3-5-28-6-4-27/h1-2,7-11H,3-6H2,(H,24,25)
InChIKeyNNDLRAPDLWWQNC-UHFFFAOYSA-N
XLogP4.51
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine?
The IUPAC name of 4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine (CID 90220925) is 4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine.
What is the SMILES notation for 4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine?
The canonical SMILES for 4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine is FC1(F)Oc2ccc(-c3c[nH]c4ncc(-c5csc(N6CCOCC6)n5)cc34)cc2O1.
What is the InChIKey of 4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine?
The InChIKey is NNDLRAPDLWWQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O3S/c22-21(23)29-17-2-1-12(8-18(17)30-21)15-10-25-19-14(15)7-13(9-24-19)16-11-31-20(26-16)27-3-5-28-6-4-27/h1-2,7-11H,3-6H2,(H,24,25).
What are the key properties of 4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine?
4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine has a molecular weight of 442.45 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine is sourced from PubChem (CID 90220925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).