About 5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid
5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 11692013) has the molecular formula C25H26ClFN6O3
and a molecular weight of 512.97 g/mol. Its IUPAC name is 5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid.
Molecular Properties
| Compound Name | 5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid |
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| PubChem CID | 11692013 |
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| Molecular Formula | C25H26ClFN6O3 |
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| Molecular Weight | 512.97 g/mol |
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| Exact Mass | 512.17 |
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| IUPAC Name | 5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid |
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| SMILES | O=C(O)c1cnc(N2CCN(c3cc(-c4ccc(F)cc4)nc(N4CCC[C@H]4CO)n3)CC2)c(Cl)c1 |
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| InChI | InChI=1S/C25H26ClFN6O3/c26-20-12-17(24(35)36)14-28-23(20)32-10-8-31(9-11-32)22-13-21(16-3-5-18(27)6-4-16)29-25(30-22)33-7-1-2-19(33)15-34/h3-6,12-14,19,34H,1-2,7-11,15H2,(H,35,36)/t19-/m0/s1 |
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| InChIKey | ADKMOZILCTYWJA-IBGZPJMESA-N |
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| XLogP | 3.32 |
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| TPSA | 105.92 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 512.97 |
| LogP ≤ 5 | 3.32 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of 5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid (CID 11692013) is 5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid is O=C(O)c1cnc(N2CCN(c3cc(-c4ccc(F)cc4)nc(N4CCC[C@H]4CO)n3)CC2)c(Cl)c1.
What is the InChIKey of 5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is ADKMOZILCTYWJA-IBGZPJMESA-N. The full InChI is InChI=1S/C25H26ClFN6O3/c26-20-12-17(24(35)36)14-28-23(20)32-10-8-31(9-11-32)22-13-21(16-3-5-18(27)6-4-16)29-25(30-22)33-7-1-2-19(33)15-34/h3-6,12-14,19,34H,1-2,7-11,15H2,(H,35,36)/t19-/m0/s1.
What are the key properties of 5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid?
5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 512.97 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 11692013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).