About [5-[[4-(aminomethyl)phenyl]methylamino]-3-[4-(3-hydroxypyrrolidin-1-yl)sulfonyl-3-(trifluoromethyl)piperazin-2-yl]-4-methoxypyrazol-1-yl]-(2-fluorophenyl)methanone
[5-[[4-(aminomethyl)phenyl]methylamino]-3-[4-(3-hydroxypyrrolidin-1-yl)sulfonyl-3-(trifluoromethyl)piperazin-2-yl]-4-methoxypyrazol-1-yl]-(2-fluorophenyl)methanone (PubChem CID 158863743) has the molecular formula C28H33F4N7O5S
and a molecular weight of 655.68 g/mol. Its IUPAC name is [5-[[4-(aminomethyl)phenyl]methylamino]-3-[4-(3-hydroxypyrrolidin-1-yl)sulfonyl-3-(trifluoromethyl)piperazin-2-yl]-4-methoxypyrazol-1-yl]-(2-fluorophenyl)methanone.
Molecular Properties
| Compound Name | [5-[[4-(aminomethyl)phenyl]methylamino]-3-[4-(3-hydroxypyrrolidin-1-yl)sulfonyl-3-(trifluoromethyl)piperazin-2-yl]-4-methoxypyrazol-1-yl]-(2-fluorophenyl)methanone |
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| PubChem CID | 158863743 |
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| Molecular Formula | C28H33F4N7O5S |
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| Molecular Weight | 655.68 g/mol |
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| Exact Mass | 655.22 |
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| IUPAC Name | [5-[[4-(aminomethyl)phenyl]methylamino]-3-[4-(3-hydroxypyrrolidin-1-yl)sulfonyl-3-(trifluoromethyl)piperazin-2-yl]-4-methoxypyrazol-1-yl]-(2-fluorophenyl)methanone |
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| SMILES | COc1c(C2NCCN(S(=O)(=O)N3CCC(O)C3)C2C(F)(F)F)nn(C(=O)c2ccccc2F)c1NCc1ccc(CN)cc1 |
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| InChI | InChI=1S/C28H33F4N7O5S/c1-44-24-22(23-25(28(30,31)32)38(13-11-34-23)45(42,43)37-12-10-19(40)16-37)36-39(27(41)20-4-2-3-5-21(20)29)26(24)35-15-18-8-6-17(14-33)7-9-18/h2-9,19,23,25,34-35,40H,10-16,33H2,1H3 |
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| InChIKey | JAYSFCDXFLWKCQ-UHFFFAOYSA-N |
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| XLogP | 1.98 |
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| TPSA | 155.05 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 655.68 |
| LogP ≤ 5 | 1.98 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze [5-[[4-(aminomethyl)phenyl]methylamino]-3-[4-(3-hydroxypyrrolidin-1-yl)sulfonyl-3-(trifluoromethyl)piperazin-2-yl]-4-methoxypyrazol-1-yl]-(2-fluorophenyl)methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [5-[[4-(aminomethyl)phenyl]methylamino]-3-[4-(3-hydroxypyrrolidin-1-yl)sulfonyl-3-(trifluoromethyl)piperazin-2-yl]-4-methoxypyrazol-1-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [5-[[4-(aminomethyl)phenyl]methylamino]-3-[4-(3-hydroxypyrrolidin-1-yl)sulfonyl-3-(trifluoromethyl)piperazin-2-yl]-4-methoxypyrazol-1-yl]-(2-fluorophenyl)methanone (CID 158863743) is [5-[[4-(aminomethyl)phenyl]methylamino]-3-[4-(3-hydroxypyrrolidin-1-yl)sulfonyl-3-(trifluoromethyl)piperazin-2-yl]-4-methoxypyrazol-1-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [5-[[4-(aminomethyl)phenyl]methylamino]-3-[4-(3-hydroxypyrrolidin-1-yl)sulfonyl-3-(trifluoromethyl)piperazin-2-yl]-4-methoxypyrazol-1-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [5-[[4-(aminomethyl)phenyl]methylamino]-3-[4-(3-hydroxypyrrolidin-1-yl)sulfonyl-3-(trifluoromethyl)piperazin-2-yl]-4-methoxypyrazol-1-yl]-(2-fluorophenyl)methanone is COc1c(C2NCCN(S(=O)(=O)N3CCC(O)C3)C2C(F)(F)F)nn(C(=O)c2ccccc2F)c1NCc1ccc(CN)cc1.
What is the InChIKey of [5-[[4-(aminomethyl)phenyl]methylamino]-3-[4-(3-hydroxypyrrolidin-1-yl)sulfonyl-3-(trifluoromethyl)piperazin-2-yl]-4-methoxypyrazol-1-yl]-(2-fluorophenyl)methanone?
The InChIKey is JAYSFCDXFLWKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F4N7O5S/c1-44-24-22(23-25(28(30,31)32)38(13-11-34-23)45(42,43)37-12-10-19(40)16-37)36-39(27(41)20-4-2-3-5-21(20)29)26(24)35-15-18-8-6-17(14-33)7-9-18/h2-9,19,23,25,34-35,40H,10-16,33H2,1H3.
What are the key properties of [5-[[4-(aminomethyl)phenyl]methylamino]-3-[4-(3-hydroxypyrrolidin-1-yl)sulfonyl-3-(trifluoromethyl)piperazin-2-yl]-4-methoxypyrazol-1-yl]-(2-fluorophenyl)methanone?
[5-[[4-(aminomethyl)phenyl]methylamino]-3-[4-(3-hydroxypyrrolidin-1-yl)sulfonyl-3-(trifluoromethyl)piperazin-2-yl]-4-methoxypyrazol-1-yl]-(2-fluorophenyl)methanone has a molecular weight of 655.68 g/mol, XLogP of 1.98, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(aminomethyl)phenyl]methylamino]-3-[4-(3-hydroxypyrrolidin-1-yl)sulfonyl-3-(trifluoromethyl)piperazin-2-yl]-4-methoxypyrazol-1-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 158863743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).