About (2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propan-2-amine
(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propan-2-amine (PubChem CID 46226091) has the molecular formula C27H24N6O2
and a molecular weight of 464.53 g/mol. Its IUPAC name is (2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propan-2-amine.
Molecular Properties
| Compound Name | (2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propan-2-amine |
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| PubChem CID | 46226091 |
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| Molecular Formula | C27H24N6O2 |
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| Molecular Weight | 464.53 g/mol |
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| Exact Mass | 464.20 |
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| IUPAC Name | (2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propan-2-amine |
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| SMILES | Cc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5cccnc45)cnc3-c3ccoc3)cc12 |
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| InChI | InChI=1S/C27H24N6O2/c1-16-22-10-17(4-5-24(22)33-32-16)23-11-21(13-31-26(23)18-6-8-34-14-18)35-15-20(28)9-19-12-30-25-3-2-7-29-27(19)25/h2-8,10-14,20,30H,9,15,28H2,1H3,(H,32,33)/t20-/m0/s1 |
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| InChIKey | XXVNKFJYPJJEPN-FQEVSTJZSA-N |
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| XLogP | 5.02 |
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| TPSA | 118.64 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 464.53 |
| LogP ≤ 5 | 5.02 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze (2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propan-2-amine with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propan-2-amine?
The IUPAC name of (2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propan-2-amine (CID 46226091) is (2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propan-2-amine.
What is the SMILES notation for (2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propan-2-amine?
The canonical SMILES for (2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propan-2-amine is Cc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5cccnc45)cnc3-c3ccoc3)cc12.
What is the InChIKey of (2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propan-2-amine?
The InChIKey is XXVNKFJYPJJEPN-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H24N6O2/c1-16-22-10-17(4-5-24(22)33-32-16)23-11-21(13-31-26(23)18-6-8-34-14-18)35-15-20(28)9-19-12-30-25-3-2-7-29-27(19)25/h2-8,10-14,20,30H,9,15,28H2,1H3,(H,32,33)/t20-/m0/s1.
What are the key properties of (2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propan-2-amine?
(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propan-2-amine has a molecular weight of 464.53 g/mol, XLogP of 5.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propan-2-amine is sourced from PubChem (CID 46226091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).