About N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide
N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide (PubChem CID 118173141) has the molecular formula C30H27FN8O3
and a molecular weight of 566.60 g/mol. Its IUPAC name is N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide.
Molecular Properties
| Compound Name | N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide |
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| PubChem CID | 118173141 |
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| Molecular Formula | C30H27FN8O3 |
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| Molecular Weight | 566.60 g/mol |
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| Exact Mass | 566.22 |
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| IUPAC Name | N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide |
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| SMILES | Cn1cc(-c2cccc(C(=O)Nc3cc4cn(CC(=O)N5CCN(C(=O)c6ccccc6)CC5)nc4cc3F)n2)cn1 |
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| InChI | InChI=1S/C30H27FN8O3/c1-36-17-22(16-32-36)24-8-5-9-25(33-24)29(41)34-27-14-21-18-39(35-26(21)15-23(27)31)19-28(40)37-10-12-38(13-11-37)30(42)20-6-3-2-4-7-20/h2-9,14-18H,10-13,19H2,1H3,(H,34,41) |
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| InChIKey | NIRVPXYUMLSWTG-UHFFFAOYSA-N |
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| XLogP | 3.21 |
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| TPSA | 118.25 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 | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 566.60 |
| LogP ≤ 5 | 3.21 |
| 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-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide (CID 118173141) is N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide is Cn1cc(-c2cccc(C(=O)Nc3cc4cn(CC(=O)N5CCN(C(=O)c6ccccc6)CC5)nc4cc3F)n2)cn1.
What is the InChIKey of N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide?
The InChIKey is NIRVPXYUMLSWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN8O3/c1-36-17-22(16-32-36)24-8-5-9-25(33-24)29(41)34-27-14-21-18-39(35-26(21)15-23(27)31)19-28(40)37-10-12-38(13-11-37)30(42)20-6-3-2-4-7-20/h2-9,14-18H,10-13,19H2,1H3,(H,34,41).
What are the key properties of N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide?
N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide has a molecular weight of 566.60 g/mol, XLogP of 3.21, 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-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide is sourced from PubChem (CID 118173141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).