About 2-[2-[2-amino-5-[1-(oxetan-3-yl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide
2-[2-[2-amino-5-[1-(oxetan-3-yl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide (PubChem CID 175463453) has the molecular formula C26H23N5O2S
and a molecular weight of 469.57 g/mol. Its IUPAC name is 2-[2-[2-amino-5-[1-(oxetan-3-yl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide.
Molecular Properties
| Compound Name | 2-[2-[2-amino-5-[1-(oxetan-3-yl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide |
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| PubChem CID | 175463453 |
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| Molecular Formula | C26H23N5O2S |
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| Molecular Weight | 469.57 g/mol |
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| Exact Mass | 469.16 |
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| IUPAC Name | 2-[2-[2-amino-5-[1-(oxetan-3-yl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide |
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| SMILES | Cc1ccc(C(=O)NCc2ccsc2)c(C#Cc2cc(-c3cnn(C4COC4)c3)cnc2N)c1 |
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| InChI | InChI=1S/C26H23N5O2S/c1-17-2-5-24(26(32)29-10-18-6-7-34-16-18)19(8-17)3-4-20-9-21(11-28-25(20)27)22-12-30-31(13-22)23-14-33-15-23/h2,5-9,11-13,16,23H,10,14-15H2,1H3,(H2,27,28)(H,29,32) |
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| InChIKey | COGZFVAHFAGZHT-UHFFFAOYSA-N |
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| XLogP | 3.80 |
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| TPSA | 95.06 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 | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 469.57 |
| LogP ≤ 5 | 3.80 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[2-amino-5-[1-(oxetan-3-yl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide?
The IUPAC name of 2-[2-[2-amino-5-[1-(oxetan-3-yl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide (CID 175463453) is 2-[2-[2-amino-5-[1-(oxetan-3-yl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide.
What is the SMILES notation for 2-[2-[2-amino-5-[1-(oxetan-3-yl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide?
The canonical SMILES for 2-[2-[2-amino-5-[1-(oxetan-3-yl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide is Cc1ccc(C(=O)NCc2ccsc2)c(C#Cc2cc(-c3cnn(C4COC4)c3)cnc2N)c1.
What is the InChIKey of 2-[2-[2-amino-5-[1-(oxetan-3-yl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide?
The InChIKey is COGZFVAHFAGZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2S/c1-17-2-5-24(26(32)29-10-18-6-7-34-16-18)19(8-17)3-4-20-9-21(11-28-25(20)27)22-12-30-31(13-22)23-14-33-15-23/h2,5-9,11-13,16,23H,10,14-15H2,1H3,(H2,27,28)(H,29,32).
What are the key properties of 2-[2-[2-amino-5-[1-(oxetan-3-yl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide?
2-[2-[2-amino-5-[1-(oxetan-3-yl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide has a molecular weight of 469.57 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-amino-5-[1-(oxetan-3-yl)pyrazol-4-yl]-3-pyridinyl]ethynyl]-4-methyl-N-(thiophen-3-ylmethyl)benzamide is sourced from PubChem (CID 175463453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).