About N-cyclononyl-5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]pyridin-2-amine
N-cyclononyl-5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]pyridin-2-amine (PubChem CID 135300993) has the molecular formula C30H32Cl2FN5O
and a molecular weight of 568.52 g/mol. Its IUPAC name is N-cyclononyl-5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]pyridin-2-amine.
Molecular Properties
| Compound Name | N-cyclononyl-5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]pyridin-2-amine |
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| PubChem CID | 135300993 |
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| Molecular Formula | C30H32Cl2FN5O |
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| Molecular Weight | 568.52 g/mol |
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| Exact Mass | 567.20 |
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| IUPAC Name | N-cyclononyl-5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]pyridin-2-amine |
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| SMILES | C[C@@H](Oc1ccc2n[nH]c(/C=C(\F)c3ccc(NC4CCCCCCCC4)nc3)c2c1)c1c(Cl)cncc1Cl |
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| InChI | InChI=1S/C30H32Cl2FN5O/c1-19(30-24(31)17-34-18-25(30)32)39-22-11-12-27-23(14-22)28(38-37-27)15-26(33)20-10-13-29(35-16-20)36-21-8-6-4-2-3-5-7-9-21/h10-19,21H,2-9H2,1H3,(H,35,36)(H,37,38)/b26-15-/t19-/m1/s1 |
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| InChIKey | AFSZAQYGLDFSDF-APQFFPOMSA-N |
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| XLogP | 9.18 |
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| TPSA | 75.72 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 568.52 |
| LogP ≤ 5 | 9.18 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-cyclononyl-5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]pyridin-2-amine?
The IUPAC name of N-cyclononyl-5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]pyridin-2-amine (CID 135300993) is N-cyclononyl-5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]pyridin-2-amine.
What is the SMILES notation for N-cyclononyl-5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]pyridin-2-amine?
The canonical SMILES for N-cyclononyl-5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]pyridin-2-amine is C[C@@H](Oc1ccc2n[nH]c(/C=C(\F)c3ccc(NC4CCCCCCCC4)nc3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of N-cyclononyl-5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]pyridin-2-amine?
The InChIKey is AFSZAQYGLDFSDF-APQFFPOMSA-N. The full InChI is InChI=1S/C30H32Cl2FN5O/c1-19(30-24(31)17-34-18-25(30)32)39-22-11-12-27-23(14-22)28(38-37-27)15-26(33)20-10-13-29(35-16-20)36-21-8-6-4-2-3-5-7-9-21/h10-19,21H,2-9H2,1H3,(H,35,36)(H,37,38)/b26-15-/t19-/m1/s1.
What are the key properties of N-cyclononyl-5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]pyridin-2-amine?
N-cyclononyl-5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]pyridin-2-amine has a molecular weight of 568.52 g/mol, XLogP of 9.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclononyl-5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]pyridin-2-amine is sourced from PubChem (CID 135300993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).