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

C20H15F2N5O3S — CID 121241465

IUPAC4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine
SMILESFC1(F)Oc2ccc(-c3[nH]nc4ncc(-c5csc(N6CCOCC6)n5)cc34)cc2O1
InChIInChI=1S/C20H15F2N5O3S/c21-20(22)29-15-2-1-11(8-16(15)30-20)17-13-7-12(9-23-18(13)26-25-17)14-10-31-19(24-14)27-3-5-28-6-4-27/h1-2,7-10H,3-6H2,(H,23,25,26)
InChIKeyWHRYCCHNHQNVOD-UHFFFAOYSA-N
MW443.44 g/mol
LogP3.91
Rot. Bonds3

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

4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine (PubChem CID 121241465) has the molecular formula C20H15F2N5O3S and a molecular weight of 443.44 g/mol. Its IUPAC name is 4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine
PubChem CID121241465
Molecular FormulaC20H15F2N5O3S
Molecular Weight443.44 g/mol
Exact Mass443.09
IUPAC Name4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine
SMILESFC1(F)Oc2ccc(-c3[nH]nc4ncc(-c5csc(N6CCOCC6)n5)cc34)cc2O1
InChIInChI=1S/C20H15F2N5O3S/c21-20(22)29-15-2-1-11(8-16(15)30-20)17-13-7-12(9-23-18(13)26-25-17)14-10-31-19(24-14)27-3-5-28-6-4-27/h1-2,7-10H,3-6H2,(H,23,25,26)
InChIKeyWHRYCCHNHQNVOD-UHFFFAOYSA-N
XLogP3.91
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2H-pyrazolo[3,4-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)-2H-pyrazolo[3,4-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)-2H-pyrazolo[3,4-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine (CID 121241465) is 4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2H-pyrazolo[3,4-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)-2H-pyrazolo[3,4-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)-2H-pyrazolo[3,4-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine is FC1(F)Oc2ccc(-c3[nH]nc4ncc(-c5csc(N6CCOCC6)n5)cc34)cc2O1.
What is the InChIKey of 4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine?
The InChIKey is WHRYCCHNHQNVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O3S/c21-20(22)29-15-2-1-11(8-16(15)30-20)17-13-7-12(9-23-18(13)26-25-17)14-10-31-19(24-14)27-3-5-28-6-4-27/h1-2,7-10H,3-6H2,(H,23,25,26).
What are the key properties of 4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine?
4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine has a molecular weight of 443.44 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine is sourced from PubChem (CID 121241465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).