About 5-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
5-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 12001967) has the molecular formula C22H17F2N5O5S
and a molecular weight of 501.47 g/mol. Its IUPAC name is 5-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid.
Molecular Properties
| Compound Name | 5-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid |
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| PubChem CID | 12001967 |
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| Molecular Formula | C22H17F2N5O5S |
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| Molecular Weight | 501.47 g/mol |
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| Exact Mass | 501.09 |
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| IUPAC Name | 5-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid |
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| SMILES | O=C(NCc1cccc(OC(F)F)c1)c1cc(C(=O)NCc2ccc(C(=O)O)s2)n2nccc2n1 |
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| InChI | InChI=1S/C22H17F2N5O5S/c23-22(24)34-13-3-1-2-12(8-13)10-25-19(30)15-9-16(29-18(28-15)6-7-27-29)20(31)26-11-14-4-5-17(35-14)21(32)33/h1-9,22H,10-11H2,(H,25,30)(H,26,31)(H,32,33) |
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| InChIKey | GUWPZLMXGFDHIN-UHFFFAOYSA-N |
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| XLogP | 2.95 |
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| TPSA | 134.92 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 501.47 |
| LogP ≤ 5 | 2.95 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 5-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid (CID 12001967) is 5-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid is O=C(NCc1cccc(OC(F)F)c1)c1cc(C(=O)NCc2ccc(C(=O)O)s2)n2nccc2n1.
What is the InChIKey of 5-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is GUWPZLMXGFDHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N5O5S/c23-22(24)34-13-3-1-2-12(8-13)10-25-19(30)15-9-16(29-18(28-15)6-7-27-29)20(31)26-11-14-4-5-17(35-14)21(32)33/h1-9,22H,10-11H2,(H,25,30)(H,26,31)(H,32,33).
What are the key properties of 5-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
5-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 501.47 g/mol, XLogP of 2.95, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 12001967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).