About 4-[4-methyl-7-oxo-8-[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazine-1-carboxylic acid
4-[4-methyl-7-oxo-8-[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazine-1-carboxylic acid (PubChem CID 22225034) has the molecular formula C28H25F3N6O4
and a molecular weight of 566.54 g/mol. Its IUPAC name is 4-[4-methyl-7-oxo-8-[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazine-1-carboxylic acid.
Molecular Properties
| Compound Name | 4-[4-methyl-7-oxo-8-[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazine-1-carboxylic acid |
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| PubChem CID | 22225034 |
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| Molecular Formula | C28H25F3N6O4 |
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| Molecular Weight | 566.54 g/mol |
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| Exact Mass | 566.19 |
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| IUPAC Name | 4-[4-methyl-7-oxo-8-[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazine-1-carboxylic acid |
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| SMILES | Cc1nc(N2CCN(C(=O)O)CC2)nc2c1ccc(=O)n2-c1ccc(C(=O)NCc2ccc(C(F)(F)F)cc2)cc1 |
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| InChI | InChI=1S/C28H25F3N6O4/c1-17-22-10-11-23(38)37(24(22)34-26(33-17)35-12-14-36(15-13-35)27(40)41)21-8-4-19(5-9-21)25(39)32-16-18-2-6-20(7-3-18)28(29,30)31/h2-11H,12-16H2,1H3,(H,32,39)(H,40,41) |
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| InChIKey | CRUUNHMQSXCSOD-UHFFFAOYSA-N |
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| XLogP | 3.84 |
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| TPSA | 120.66 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 566.54 |
| LogP ≤ 5 | 3.84 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-methyl-7-oxo-8-[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-methyl-7-oxo-8-[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazine-1-carboxylic acid (CID 22225034) is 4-[4-methyl-7-oxo-8-[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-methyl-7-oxo-8-[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-methyl-7-oxo-8-[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazine-1-carboxylic acid is Cc1nc(N2CCN(C(=O)O)CC2)nc2c1ccc(=O)n2-c1ccc(C(=O)NCc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[4-methyl-7-oxo-8-[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazine-1-carboxylic acid?
The InChIKey is CRUUNHMQSXCSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6O4/c1-17-22-10-11-23(38)37(24(22)34-26(33-17)35-12-14-36(15-13-35)27(40)41)21-8-4-19(5-9-21)25(39)32-16-18-2-6-20(7-3-18)28(29,30)31/h2-11H,12-16H2,1H3,(H,32,39)(H,40,41).
What are the key properties of 4-[4-methyl-7-oxo-8-[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazine-1-carboxylic acid?
4-[4-methyl-7-oxo-8-[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazine-1-carboxylic acid has a molecular weight of 566.54 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-7-oxo-8-[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 22225034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).