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

C21H14F2N6O4S — CID 135200191

IUPACmethyl 5-(difluoromethoxy)-6-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(OC(F)F)c(-c3[nH]ncc3NC(=O)c3cnn4cccnc34)cc2s1
InChIInChI=1S/C21H14F2N6O4S/c1-32-20(31)16-6-10-5-14(33-21(22)23)11(7-15(10)34-16)17-13(9-25-28-17)27-19(30)12-8-26-29-4-2-3-24-18(12)29/h2-9,21H,1H3,(H,25,28)(H,27,30)
InChIKeySJKHRTQCLRTCJI-UHFFFAOYSA-N
MW484.44 g/mol
LogP3.97
Rot. Bonds6

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

methyl 5-(difluoromethoxy)-6-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]-1-benzothiophene-2-carboxylate (PubChem CID 135200191) has the molecular formula C21H14F2N6O4S and a molecular weight of 484.44 g/mol. Its IUPAC name is methyl 5-(difluoromethoxy)-6-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(difluoromethoxy)-6-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]-1-benzothiophene-2-carboxylate
PubChem CID135200191
Molecular FormulaC21H14F2N6O4S
Molecular Weight484.44 g/mol
Exact Mass484.08
IUPAC Namemethyl 5-(difluoromethoxy)-6-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(OC(F)F)c(-c3[nH]ncc3NC(=O)c3cnn4cccnc34)cc2s1
InChIInChI=1S/C21H14F2N6O4S/c1-32-20(31)16-6-10-5-14(33-21(22)23)11(7-15(10)34-16)17-13(9-25-28-17)27-19(30)12-8-26-29-4-2-3-24-18(12)29/h2-9,21H,1H3,(H,25,28)(H,27,30)
InChIKeySJKHRTQCLRTCJI-UHFFFAOYSA-N
XLogP3.97
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.44
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 5-(difluoromethoxy)-6-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]-1-benzothiophene-2-carboxylate 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 61
CID 135188087
US11155557, Example 65
CID 135197204
US11155557, Example 153
CID 135200157
US11155557, Example 152
CID 135200158
US11155557, Example 19
CID 135200161
US11155557, Example 8
CID 135200211
US11155557, Example 25
CID 135200230
US11155557, Example 55
CID 146236162
US11155557, Example 129
CID 146236188

Frequently Asked Questions

What is the IUPAC name of methyl 5-(difluoromethoxy)-6-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-(difluoromethoxy)-6-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]-1-benzothiophene-2-carboxylate (CID 135200191) is methyl 5-(difluoromethoxy)-6-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(difluoromethoxy)-6-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-(difluoromethoxy)-6-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(OC(F)F)c(-c3[nH]ncc3NC(=O)c3cnn4cccnc34)cc2s1.
What is the InChIKey of methyl 5-(difluoromethoxy)-6-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]-1-benzothiophene-2-carboxylate?
The InChIKey is SJKHRTQCLRTCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N6O4S/c1-32-20(31)16-6-10-5-14(33-21(22)23)11(7-15(10)34-16)17-13(9-25-28-17)27-19(30)12-8-26-29-4-2-3-24-18(12)29/h2-9,21H,1H3,(H,25,28)(H,27,30).
What are the key properties of methyl 5-(difluoromethoxy)-6-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]-1-benzothiophene-2-carboxylate?
methyl 5-(difluoromethoxy)-6-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]-1-benzothiophene-2-carboxylate has a molecular weight of 484.44 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(difluoromethoxy)-6-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-1H-pyrazol-5-yl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 135200191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).