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

C22H16F2N6O4S — CID 135200211

IUPACmethyl 2-[3-[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(-c2cc3sccc3cc2OC(F)F)n1
InChIInChI=1S/C22H16F2N6O4S/c1-33-18(31)11-29-10-15(27-21(32)14-9-26-30-5-2-4-25-20(14)30)19(28-29)13-8-17-12(3-6-35-17)7-16(13)34-22(23)24/h2-10,22H,11H2,1H3,(H,27,32)
InChIKeyFJHYGWSXWJKAFQ-UHFFFAOYSA-N
MW498.47 g/mol
LogP3.83
Rot. Bonds7

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

methyl 2-[3-[5-(difluoromethoxy)-1-benzothiophen-6-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetate (PubChem CID 135200211) has the molecular formula C22H16F2N6O4S and a molecular weight of 498.47 g/mol. Its IUPAC name is methyl 2-[3-[5-(difluoromethoxy)-1-benzothiophen-6-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[5-(difluoromethoxy)-1-benzothiophen-6-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetate
PubChem CID135200211
Molecular FormulaC22H16F2N6O4S
Molecular Weight498.47 g/mol
Exact Mass498.09
IUPAC Namemethyl 2-[3-[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(-c2cc3sccc3cc2OC(F)F)n1
InChIInChI=1S/C22H16F2N6O4S/c1-33-18(31)11-29-10-15(27-21(32)14-9-26-30-5-2-4-25-20(14)30)19(28-29)13-8-17-12(3-6-35-17)7-16(13)34-22(23)24/h2-10,22H,11H2,1H3,(H,27,32)
InChIKeyFJHYGWSXWJKAFQ-UHFFFAOYSA-N
XLogP3.83
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.47
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[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-[5-(difluoromethoxy)-1-benzothiophen-6-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetate (CID 135200211) is methyl 2-[3-[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-[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-[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(-c2cc3sccc3cc2OC(F)F)n1.
What is the InChIKey of methyl 2-[3-[5-(difluoromethoxy)-1-benzothiophen-6-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetate?
The InChIKey is FJHYGWSXWJKAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N6O4S/c1-33-18(31)11-29-10-15(27-21(32)14-9-26-30-5-2-4-25-20(14)30)19(28-29)13-8-17-12(3-6-35-17)7-16(13)34-22(23)24/h2-10,22H,11H2,1H3,(H,27,32).
What are the key properties of methyl 2-[3-[5-(difluoromethoxy)-1-benzothiophen-6-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetate?
methyl 2-[3-[5-(difluoromethoxy)-1-benzothiophen-6-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetate has a molecular weight of 498.47 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[5-(difluoromethoxy)-1-benzothiophen-6-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetate is sourced from PubChem (CID 135200211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).