About 4-[6-(2-amino-2-oxoethyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
4-[6-(2-amino-2-oxoethyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid (PubChem CID 73296100) has the molecular formula C23H13ClF4N4O4
and a molecular weight of 520.83 g/mol. Its IUPAC name is 4-[6-(2-amino-2-oxoethyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid.
Molecular Properties
| Compound Name | 4-[6-(2-amino-2-oxoethyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid |
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| PubChem CID | 73296100 |
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| Molecular Formula | C23H13ClF4N4O4 |
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| Molecular Weight | 520.83 g/mol |
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| Exact Mass | 520.06 |
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| IUPAC Name | 4-[6-(2-amino-2-oxoethyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid |
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| SMILES | NC(=O)Cc1cnc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1 |
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| InChI | InChI=1S/C23H13ClF4N4O4/c24-14-3-1-2-13(23(26,27)28)18(14)21(34)32-16-6-10(7-17(29)33)9-30-20(16)19(31-32)12-5-4-11(22(35)36)8-15(12)25/h1-6,8-9H,7H2,(H2,29,33)(H,35,36) |
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| InChIKey | SNVCUFWHSXCXFG-UHFFFAOYSA-N |
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| XLogP | 4.32 |
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| TPSA | 128.17 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 520.83 |
| LogP ≤ 5 | 4.32 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-[6-(2-amino-2-oxoethyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[6-(2-amino-2-oxoethyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid (CID 73296100) is 4-[6-(2-amino-2-oxoethyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[6-(2-amino-2-oxoethyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[6-(2-amino-2-oxoethyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid is NC(=O)Cc1cnc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c2c1.
What is the InChIKey of 4-[6-(2-amino-2-oxoethyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The InChIKey is SNVCUFWHSXCXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClF4N4O4/c24-14-3-1-2-13(23(26,27)28)18(14)21(34)32-16-6-10(7-17(29)33)9-30-20(16)19(31-32)12-5-4-11(22(35)36)8-15(12)25/h1-6,8-9H,7H2,(H2,29,33)(H,35,36).
What are the key properties of 4-[6-(2-amino-2-oxoethyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
4-[6-(2-amino-2-oxoethyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid has a molecular weight of 520.83 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-amino-2-oxoethyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 73296100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).