methyl 2-[3-[2-cyano-5-(difluoromethoxy)-1-benzothiophen-6-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetate

C23H15F2N7O4S — CID 135200161

IUPACmethyl 2-[3-[2-cyano-5-(difluoromethoxy)-1-benzothiophen-6-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3sc(C#N)cc3cc2OC(F)F)n1
InChIInChI=1S/C23H15F2N7O4S/c1-35-19(33)11-31-10-16(29-22(34)15-9-28-32-4-2-3-27-21(15)32)20(30-31)14-7-18-12(5-13(8-26)37-18)6-17(14)36-23(24)25/h2-7,9-10,23H,11H2,1H3,(H,29,34)
InChIKeyLWNKEXONTDVGSY-UHFFFAOYSA-N
MW523.48 g/mol
LogP3.71
Rot. Bonds7

About methyl 2-[3-[2-cyano-5-(difluoromethoxy)-1-benzothiophen-6-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetate

methyl 2-[3-[2-cyano-5-(difluoromethoxy)-1-benzothiophen-6-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetate (PubChem CID 135200161) has the molecular formula C23H15F2N7O4S and a molecular weight of 523.48 g/mol. Its IUPAC name is methyl 2-[3-[2-cyano-5-(difluoromethoxy)-1-benzothiophen-6-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[2-cyano-5-(difluoromethoxy)-1-benzothiophen-6-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetate
PubChem CID135200161
Molecular FormulaC23H15F2N7O4S
Molecular Weight523.48 g/mol
Exact Mass523.09
IUPAC Namemethyl 2-[3-[2-cyano-5-(difluoromethoxy)-1-benzothiophen-6-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3sc(C#N)cc3cc2OC(F)F)n1
InChIInChI=1S/C23H15F2N7O4S/c1-35-19(33)11-31-10-16(29-22(34)15-9-28-32-4-2-3-27-21(15)32)20(30-31)14-7-18-12(5-13(8-26)37-18)6-17(14)36-23(24)25/h2-7,9-10,23H,11H2,1H3,(H,29,34)
InChIKeyLWNKEXONTDVGSY-UHFFFAOYSA-N
XLogP3.71
TPSA136.43 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.48
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-cyano-5-(difluoromethoxy)-1-benzothiophen-6-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[2-cyano-5-(difluoromethoxy)-1-benzothiophen-6-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetate (CID 135200161) is methyl 2-[3-[2-cyano-5-(difluoromethoxy)-1-benzothiophen-6-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[2-cyano-5-(difluoromethoxy)-1-benzothiophen-6-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[2-cyano-5-(difluoromethoxy)-1-benzothiophen-6-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetate is COC(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3sc(C#N)cc3cc2OC(F)F)n1.
What is the InChIKey of methyl 2-[3-[2-cyano-5-(difluoromethoxy)-1-benzothiophen-6-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetate?
The InChIKey is LWNKEXONTDVGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2N7O4S/c1-35-19(33)11-31-10-16(29-22(34)15-9-28-32-4-2-3-27-21(15)32)20(30-31)14-7-18-12(5-13(8-26)37-18)6-17(14)36-23(24)25/h2-7,9-10,23H,11H2,1H3,(H,29,34).
What are the key properties of methyl 2-[3-[2-cyano-5-(difluoromethoxy)-1-benzothiophen-6-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetate?
methyl 2-[3-[2-cyano-5-(difluoromethoxy)-1-benzothiophen-6-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetate has a molecular weight of 523.48 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-cyano-5-(difluoromethoxy)-1-benzothiophen-6-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetate is sourced from PubChem (CID 135200161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).