About 1-[2-[[[5-fluoro-6-[4-(1H-indazol-5-yl)-4-oxobutanoyl]-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1H-indol-5-yl)butane-1,4-dione
1-[2-[[[5-fluoro-6-[4-(1H-indazol-5-yl)-4-oxobutanoyl]-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1H-indol-5-yl)butane-1,4-dione (PubChem CID 123463015) has the molecular formula C36H30FN5O4
and a molecular weight of 615.67 g/mol. Its IUPAC name is 1-[2-[[[5-fluoro-6-[4-(1H-indazol-5-yl)-4-oxobutanoyl]-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1H-indol-5-yl)butane-1,4-dione.
Molecular Properties
| Compound Name | 1-[2-[[[5-fluoro-6-[4-(1H-indazol-5-yl)-4-oxobutanoyl]-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1H-indol-5-yl)butane-1,4-dione |
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| PubChem CID | 123463015 |
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| Molecular Formula | C36H30FN5O4 |
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| Molecular Weight | 615.67 g/mol |
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| Exact Mass | 615.23 |
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| IUPAC Name | 1-[2-[[[5-fluoro-6-[4-(1H-indazol-5-yl)-4-oxobutanoyl]-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1H-indol-5-yl)butane-1,4-dione |
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| SMILES | CN(Cc1ccccc1C(=O)CCC(=O)c1ccc2[nH]ccc2c1)c1ccc(F)c(C(=O)CCC(=O)c2ccc3[nH]ncc3c2)n1 |
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| InChI | InChI=1S/C36H30FN5O4/c1-42(21-25-4-2-3-5-27(25)33(45)13-11-31(43)23-6-9-29-22(18-23)16-17-38-29)35-15-8-28(37)36(40-35)34(46)14-12-32(44)24-7-10-30-26(19-24)20-39-41-30/h2-10,15-20,38H,11-14,21H2,1H3,(H,39,41) |
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| InChIKey | ZQDAQMFWIYUMOC-UHFFFAOYSA-N |
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| XLogP | 6.91 |
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| TPSA | 128.88 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 615.67 |
| LogP ≤ 5 | 6.91 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 1-[2-[[[5-fluoro-6-[4-(1H-indazol-5-yl)-4-oxobutanoyl]-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1H-indol-5-yl)butane-1,4-dione with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[2-[[[5-fluoro-6-[4-(1H-indazol-5-yl)-4-oxobutanoyl]-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1H-indol-5-yl)butane-1,4-dione?
The IUPAC name of 1-[2-[[[5-fluoro-6-[4-(1H-indazol-5-yl)-4-oxobutanoyl]-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1H-indol-5-yl)butane-1,4-dione (CID 123463015) is 1-[2-[[[5-fluoro-6-[4-(1H-indazol-5-yl)-4-oxobutanoyl]-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1H-indol-5-yl)butane-1,4-dione.
What is the SMILES notation for 1-[2-[[[5-fluoro-6-[4-(1H-indazol-5-yl)-4-oxobutanoyl]-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1H-indol-5-yl)butane-1,4-dione?
The canonical SMILES for 1-[2-[[[5-fluoro-6-[4-(1H-indazol-5-yl)-4-oxobutanoyl]-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1H-indol-5-yl)butane-1,4-dione is CN(Cc1ccccc1C(=O)CCC(=O)c1ccc2[nH]ccc2c1)c1ccc(F)c(C(=O)CCC(=O)c2ccc3[nH]ncc3c2)n1.
What is the InChIKey of 1-[2-[[[5-fluoro-6-[4-(1H-indazol-5-yl)-4-oxobutanoyl]-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1H-indol-5-yl)butane-1,4-dione?
The InChIKey is ZQDAQMFWIYUMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30FN5O4/c1-42(21-25-4-2-3-5-27(25)33(45)13-11-31(43)23-6-9-29-22(18-23)16-17-38-29)35-15-8-28(37)36(40-35)34(46)14-12-32(44)24-7-10-30-26(19-24)20-39-41-30/h2-10,15-20,38H,11-14,21H2,1H3,(H,39,41).
What are the key properties of 1-[2-[[[5-fluoro-6-[4-(1H-indazol-5-yl)-4-oxobutanoyl]-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1H-indol-5-yl)butane-1,4-dione?
1-[2-[[[5-fluoro-6-[4-(1H-indazol-5-yl)-4-oxobutanoyl]-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1H-indol-5-yl)butane-1,4-dione has a molecular weight of 615.67 g/mol, XLogP of 6.91, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[[5-fluoro-6-[4-(1H-indazol-5-yl)-4-oxobutanoyl]-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1H-indol-5-yl)butane-1,4-dione is sourced from PubChem (CID 123463015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).