About [2-(4-fluoroanilino)-3-pyridinyl]-[4-[7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone
[2-(4-fluoroanilino)-3-pyridinyl]-[4-[7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone (PubChem CID 127033080) has the molecular formula C36H30FN7O3
and a molecular weight of 627.68 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-3-pyridinyl]-[4-[7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [2-(4-fluoroanilino)-3-pyridinyl]-[4-[7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone |
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| PubChem CID | 127033080 |
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| Molecular Formula | C36H30FN7O3 |
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| Molecular Weight | 627.68 g/mol |
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| Exact Mass | 627.24 |
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| IUPAC Name | [2-(4-fluoroanilino)-3-pyridinyl]-[4-[7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone |
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| SMILES | COc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4cccnc4Nc4ccc(F)cc4)CC3)nc3cc(-c4ccccc4)nn23)cc1 |
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| InChI | InChI=1S/C36H30FN7O3/c1-47-28-15-9-25(10-16-28)32-22-31(40-33-23-30(41-44(32)33)24-6-3-2-4-7-24)36(46)43-20-18-42(19-21-43)35(45)29-8-5-17-38-34(29)39-27-13-11-26(37)12-14-27/h2-17,22-23H,18-21H2,1H3,(H,38,39) |
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| InChIKey | XGOFONLCHCILEP-UHFFFAOYSA-N |
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| XLogP | 5.95 |
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| TPSA | 104.96 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 627.68 |
| LogP ≤ 5 | 5.95 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [2-(4-fluoroanilino)-3-pyridinyl]-[4-[7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone?
The IUPAC name of [2-(4-fluoroanilino)-3-pyridinyl]-[4-[7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone (CID 127033080) is [2-(4-fluoroanilino)-3-pyridinyl]-[4-[7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-(4-fluoroanilino)-3-pyridinyl]-[4-[7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-(4-fluoroanilino)-3-pyridinyl]-[4-[7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone is COc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4cccnc4Nc4ccc(F)cc4)CC3)nc3cc(-c4ccccc4)nn23)cc1.
What is the InChIKey of [2-(4-fluoroanilino)-3-pyridinyl]-[4-[7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone?
The InChIKey is XGOFONLCHCILEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30FN7O3/c1-47-28-15-9-25(10-16-28)32-22-31(40-33-23-30(41-44(32)33)24-6-3-2-4-7-24)36(46)43-20-18-42(19-21-43)35(45)29-8-5-17-38-34(29)39-27-13-11-26(37)12-14-27/h2-17,22-23H,18-21H2,1H3,(H,38,39).
What are the key properties of [2-(4-fluoroanilino)-3-pyridinyl]-[4-[7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone?
[2-(4-fluoroanilino)-3-pyridinyl]-[4-[7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone has a molecular weight of 627.68 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-3-pyridinyl]-[4-[7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 127033080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).