About N-[2-[2-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
N-[2-[2-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 118172591) has the molecular formula C28H25F3N6O5S
and a molecular weight of 614.61 g/mol. Its IUPAC name is N-[2-[2-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
Molecular Properties
| Compound Name | N-[2-[2-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide |
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| PubChem CID | 118172591 |
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| Molecular Formula | C28H25F3N6O5S |
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| Molecular Weight | 614.61 g/mol |
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| Exact Mass | 614.16 |
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| IUPAC Name | N-[2-[2-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide |
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| SMILES | CS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)Cn3cc4cc(NC(=O)c5cccc(C(F)(F)F)n5)ccc4n3)CC2)c1 |
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| InChI | InChI=1S/C28H25F3N6O5S/c1-43(41,42)21-5-2-4-18(15-21)27(40)36-12-10-35(11-13-36)25(38)17-37-16-19-14-20(8-9-22(19)34-37)32-26(39)23-6-3-7-24(33-23)28(29,30)31/h2-9,14-16H,10-13,17H2,1H3,(H,32,39) |
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| InChIKey | PJQFZQCIZFGCNG-UHFFFAOYSA-N |
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| XLogP | 3.09 |
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| TPSA | 134.57 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 614.61 |
| LogP ≤ 5 | 3.09 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[2-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[2-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 118172591) is N-[2-[2-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[2-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[2-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)Cn3cc4cc(NC(=O)c5cccc(C(F)(F)F)n5)ccc4n3)CC2)c1.
What is the InChIKey of N-[2-[2-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is PJQFZQCIZFGCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6O5S/c1-43(41,42)21-5-2-4-18(15-21)27(40)36-12-10-35(11-13-36)25(38)17-37-16-19-14-20(8-9-22(19)34-37)32-26(39)23-6-3-7-24(33-23)28(29,30)31/h2-9,14-16H,10-13,17H2,1H3,(H,32,39).
What are the key properties of N-[2-[2-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[2-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 614.61 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 118172591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).