2,2-difluoro-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide

C20H13F2N5O3S — CID 20597236

IUPAC2,2-difluoro-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C20H13F2N5O3S/c21-20(22)29-15-5-4-12(7-16(15)30-20)18(28)26-13-3-1-2-11(6-13)9-31-19-14-8-25-27-17(14)23-10-24-19/h1-8,10H,9H2,(H,26,28)(H,23,24,25,27)
InChIKeyFOFSWRMHPZGZKX-UHFFFAOYSA-N
MW441.42 g/mol
LogP4.22
Rot. Bonds5

About 2,2-difluoro-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide

2,2-difluoro-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 20597236) has the molecular formula C20H13F2N5O3S and a molecular weight of 441.42 g/mol. Its IUPAC name is 2,2-difluoro-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name2,2-difluoro-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID20597236
Molecular FormulaC20H13F2N5O3S
Molecular Weight441.42 g/mol
Exact Mass441.07
IUPAC Name2,2-difluoro-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C20H13F2N5O3S/c21-20(22)29-15-5-4-12(7-16(15)30-20)18(28)26-13-3-1-2-11(6-13)9-31-19-14-8-25-27-17(14)23-10-24-19/h1-8,10H,9H2,(H,26,28)(H,23,24,25,27)
InChIKeyFOFSWRMHPZGZKX-UHFFFAOYSA-N
XLogP4.22
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 2,2-difluoro-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide (CID 20597236) is 2,2-difluoro-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 2,2-difluoro-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 2,2-difluoro-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2,2-difluoro-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is FOFSWRMHPZGZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N5O3S/c21-20(22)29-15-5-4-12(7-16(15)30-20)18(28)26-13-3-1-2-11(6-13)9-31-19-14-8-25-27-17(14)23-10-24-19/h1-8,10H,9H2,(H,26,28)(H,23,24,25,27).
What are the key properties of 2,2-difluoro-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide?
2,2-difluoro-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 441.42 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 20597236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).