About 1-(3-chloro-2-fluorobenzoyl)-4-[[5-chloro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid
1-(3-chloro-2-fluorobenzoyl)-4-[[5-chloro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid (PubChem CID 91973954) has the molecular formula C23H26Cl2FN5O3
and a molecular weight of 510.40 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorobenzoyl)-4-[[5-chloro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid.
Molecular Properties
| Compound Name | 1-(3-chloro-2-fluorobenzoyl)-4-[[5-chloro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid |
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| PubChem CID | 91973954 |
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| Molecular Formula | C23H26Cl2FN5O3 |
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| Molecular Weight | 510.40 g/mol |
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| Exact Mass | 509.14 |
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| IUPAC Name | 1-(3-chloro-2-fluorobenzoyl)-4-[[5-chloro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid |
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| SMILES | CC1CC(Nc2nc(CC3(C(=O)O)CCN(C(=O)c4cccc(Cl)c4F)CC3)ccc2Cl)NN1 |
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| InChI | InChI=1S/C23H26Cl2FN5O3/c1-13-11-18(30-29-13)28-20-17(25)6-5-14(27-20)12-23(22(33)34)7-9-31(10-8-23)21(32)15-3-2-4-16(24)19(15)26/h2-6,13,18,29-30H,7-12H2,1H3,(H,27,28)(H,33,34) |
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| InChIKey | BAHGWMAPAOPQJC-UHFFFAOYSA-N |
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| XLogP | 3.70 |
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| TPSA | 106.59 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 510.40 |
| LogP ≤ 5 | 3.70 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-(3-chloro-2-fluorobenzoyl)-4-[[5-chloro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-(3-chloro-2-fluorobenzoyl)-4-[[5-chloro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid (CID 91973954) is 1-(3-chloro-2-fluorobenzoyl)-4-[[5-chloro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-2-fluorobenzoyl)-4-[[5-chloro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-(3-chloro-2-fluorobenzoyl)-4-[[5-chloro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid is CC1CC(Nc2nc(CC3(C(=O)O)CCN(C(=O)c4cccc(Cl)c4F)CC3)ccc2Cl)NN1.
What is the InChIKey of 1-(3-chloro-2-fluorobenzoyl)-4-[[5-chloro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is BAHGWMAPAOPQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2FN5O3/c1-13-11-18(30-29-13)28-20-17(25)6-5-14(27-20)12-23(22(33)34)7-9-31(10-8-23)21(32)15-3-2-4-16(24)19(15)26/h2-6,13,18,29-30H,7-12H2,1H3,(H,27,28)(H,33,34).
What are the key properties of 1-(3-chloro-2-fluorobenzoyl)-4-[[5-chloro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid?
1-(3-chloro-2-fluorobenzoyl)-4-[[5-chloro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 510.40 g/mol, XLogP of 3.70, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorobenzoyl)-4-[[5-chloro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 91973954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).