About (2S)-1-phenyl-3-[[6-phenyl-5-[3-[5-(piperazin-1-ylmethyl)furan-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]propan-2-amine
(2S)-1-phenyl-3-[[6-phenyl-5-[3-[5-(piperazin-1-ylmethyl)furan-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]propan-2-amine (PubChem CID 11497955) has the molecular formula C36H36N6O2
and a molecular weight of 584.72 g/mol. Its IUPAC name is (2S)-1-phenyl-3-[[6-phenyl-5-[3-[5-(piperazin-1-ylmethyl)furan-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]propan-2-amine.
Molecular Properties
| Compound Name | (2S)-1-phenyl-3-[[6-phenyl-5-[3-[5-(piperazin-1-ylmethyl)furan-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]propan-2-amine |
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| PubChem CID | 11497955 |
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| Molecular Formula | C36H36N6O2 |
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| Molecular Weight | 584.72 g/mol |
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| Exact Mass | 584.29 |
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| IUPAC Name | (2S)-1-phenyl-3-[[6-phenyl-5-[3-[5-(piperazin-1-ylmethyl)furan-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]propan-2-amine |
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| SMILES | N[C@H](COc1cnc(-c2ccccc2)c(-c2ccc3[nH]nc(-c4ccc(CN5CCNCC5)o4)c3c2)c1)Cc1ccccc1 |
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| InChI | InChI=1S/C36H36N6O2/c37-28(19-25-7-3-1-4-8-25)24-43-30-21-31(35(39-22-30)26-9-5-2-6-10-26)27-11-13-33-32(20-27)36(41-40-33)34-14-12-29(44-34)23-42-17-15-38-16-18-42/h1-14,20-22,28,38H,15-19,23-24,37H2,(H,40,41)/t28-/m0/s1 |
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| InChIKey | KPCBCFYNPKFAQE-NDEPHWFRSA-N |
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| XLogP | 5.91 |
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| TPSA | 105.23 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 584.72 |
| LogP ≤ 5 | 5.91 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze (2S)-1-phenyl-3-[[6-phenyl-5-[3-[5-(piperazin-1-ylmethyl)furan-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]propan-2-amine with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2S)-1-phenyl-3-[[6-phenyl-5-[3-[5-(piperazin-1-ylmethyl)furan-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]propan-2-amine?
The IUPAC name of (2S)-1-phenyl-3-[[6-phenyl-5-[3-[5-(piperazin-1-ylmethyl)furan-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]propan-2-amine (CID 11497955) is (2S)-1-phenyl-3-[[6-phenyl-5-[3-[5-(piperazin-1-ylmethyl)furan-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]propan-2-amine.
What is the SMILES notation for (2S)-1-phenyl-3-[[6-phenyl-5-[3-[5-(piperazin-1-ylmethyl)furan-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]propan-2-amine?
The canonical SMILES for (2S)-1-phenyl-3-[[6-phenyl-5-[3-[5-(piperazin-1-ylmethyl)furan-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]propan-2-amine is N[C@H](COc1cnc(-c2ccccc2)c(-c2ccc3[nH]nc(-c4ccc(CN5CCNCC5)o4)c3c2)c1)Cc1ccccc1.
What is the InChIKey of (2S)-1-phenyl-3-[[6-phenyl-5-[3-[5-(piperazin-1-ylmethyl)furan-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]propan-2-amine?
The InChIKey is KPCBCFYNPKFAQE-NDEPHWFRSA-N. The full InChI is InChI=1S/C36H36N6O2/c37-28(19-25-7-3-1-4-8-25)24-43-30-21-31(35(39-22-30)26-9-5-2-6-10-26)27-11-13-33-32(20-27)36(41-40-33)34-14-12-29(44-34)23-42-17-15-38-16-18-42/h1-14,20-22,28,38H,15-19,23-24,37H2,(H,40,41)/t28-/m0/s1.
What are the key properties of (2S)-1-phenyl-3-[[6-phenyl-5-[3-[5-(piperazin-1-ylmethyl)furan-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]propan-2-amine?
(2S)-1-phenyl-3-[[6-phenyl-5-[3-[5-(piperazin-1-ylmethyl)furan-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]propan-2-amine has a molecular weight of 584.72 g/mol, XLogP of 5.91, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-phenyl-3-[[6-phenyl-5-[3-[5-(piperazin-1-ylmethyl)furan-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]propan-2-amine is sourced from PubChem (CID 11497955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).