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

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

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Related Compounds

US11155557, Example 64
CID 135186606
US11155557, Example 66
CID 135186614
US11155557, Example 56
CID 135186628
US11155557, Example 88
CID 135186850
US11155557, Example 99
CID 135186851
US11155557, Example 2
CID 135186902
US11155557, Example 80
CID 135186971
US11155557, Example 61
CID 135188087
US11155557, Example 105
CID 135197195
US11155557, Example 141
CID 135197199
US11155557, Example 65
CID 135197204
US11155557, Example 152
CID 135200158

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).