About [1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]-3-methylazetidin-3-yl]methanamine
[1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]-3-methylazetidin-3-yl]methanamine (PubChem CID 167155990) has the molecular formula C24H23Cl2FN6O
and a molecular weight of 501.39 g/mol. Its IUPAC name is [1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]-3-methylazetidin-3-yl]methanamine.
Molecular Properties
| Compound Name | [1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]-3-methylazetidin-3-yl]methanamine |
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| PubChem CID | 167155990 |
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| Molecular Formula | C24H23Cl2FN6O |
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| Molecular Weight | 501.39 g/mol |
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| Exact Mass | 500.13 |
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| IUPAC Name | [1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]-3-methylazetidin-3-yl]methanamine |
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| SMILES | C[C@@H](Oc1cc2c(-c3ccc(N4CC(C)(CN)C4)nc3)n[nH]c2cc1F)c1c(Cl)cncc1Cl |
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| InChI | InChI=1S/C24H23Cl2FN6O/c1-13(22-16(25)8-29-9-17(22)26)34-20-5-15-19(6-18(20)27)31-32-23(15)14-3-4-21(30-7-14)33-11-24(2,10-28)12-33/h3-9,13H,10-12,28H2,1-2H3,(H,31,32)/t13-/m1/s1 |
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| InChIKey | DEAKZFVMRHYCQF-CYBMUJFWSA-N |
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| XLogP | 5.39 |
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| TPSA | 92.95 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 501.39 |
| LogP ≤ 5 | 5.39 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]-3-methylazetidin-3-yl]methanamine?
The IUPAC name of [1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]-3-methylazetidin-3-yl]methanamine (CID 167155990) is [1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]-3-methylazetidin-3-yl]methanamine.
What is the SMILES notation for [1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]-3-methylazetidin-3-yl]methanamine?
The canonical SMILES for [1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]-3-methylazetidin-3-yl]methanamine is C[C@@H](Oc1cc2c(-c3ccc(N4CC(C)(CN)C4)nc3)n[nH]c2cc1F)c1c(Cl)cncc1Cl.
What is the InChIKey of [1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]-3-methylazetidin-3-yl]methanamine?
The InChIKey is DEAKZFVMRHYCQF-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H23Cl2FN6O/c1-13(22-16(25)8-29-9-17(22)26)34-20-5-15-19(6-18(20)27)31-32-23(15)14-3-4-21(30-7-14)33-11-24(2,10-28)12-33/h3-9,13H,10-12,28H2,1-2H3,(H,31,32)/t13-/m1/s1.
What are the key properties of [1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]-3-methylazetidin-3-yl]methanamine?
[1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]-3-methylazetidin-3-yl]methanamine has a molecular weight of 501.39 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-1H-indazol-3-yl]-2-pyridinyl]-3-methylazetidin-3-yl]methanamine is sourced from PubChem (CID 167155990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).