About N-[[5-[(Z)-2-[5-[1-(3-chloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine
N-[[5-[(Z)-2-[5-[1-(3-chloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine (PubChem CID 134593664) has the molecular formula C27H27ClFN5O2
and a molecular weight of 508.00 g/mol. Its IUPAC name is N-[[5-[(Z)-2-[5-[1-(3-chloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine.
Molecular Properties
| Compound Name | N-[[5-[(Z)-2-[5-[1-(3-chloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine |
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| PubChem CID | 134593664 |
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| Molecular Formula | C27H27ClFN5O2 |
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| Molecular Weight | 508.00 g/mol |
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| Exact Mass | 507.18 |
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| IUPAC Name | N-[[5-[(Z)-2-[5-[1-(3-chloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine |
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| SMILES | CC(Oc1ccc2n[nH]c(/C=C(\F)c3ccc(CNC4CCOCC4)nc3)c2c1)c1ccncc1Cl |
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| InChI | InChI=1S/C27H27ClFN5O2/c1-17(22-6-9-30-16-24(22)28)36-21-4-5-26-23(12-21)27(34-33-26)13-25(29)18-2-3-20(31-14-18)15-32-19-7-10-35-11-8-19/h2-6,9,12-14,16-17,19,32H,7-8,10-11,15H2,1H3,(H,33,34)/b25-13- |
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| InChIKey | SRGDRFZNHYTWJC-MXAYSNPKSA-N |
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| XLogP | 5.88 |
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| TPSA | 84.95 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 508.00 |
| LogP ≤ 5 | 5.88 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[[5-[(Z)-2-[5-[1-(3-chloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine?
The IUPAC name of N-[[5-[(Z)-2-[5-[1-(3-chloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine (CID 134593664) is N-[[5-[(Z)-2-[5-[1-(3-chloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine.
What is the SMILES notation for N-[[5-[(Z)-2-[5-[1-(3-chloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine?
The canonical SMILES for N-[[5-[(Z)-2-[5-[1-(3-chloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine is CC(Oc1ccc2n[nH]c(/C=C(\F)c3ccc(CNC4CCOCC4)nc3)c2c1)c1ccncc1Cl.
What is the InChIKey of N-[[5-[(Z)-2-[5-[1-(3-chloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine?
The InChIKey is SRGDRFZNHYTWJC-MXAYSNPKSA-N. The full InChI is InChI=1S/C27H27ClFN5O2/c1-17(22-6-9-30-16-24(22)28)36-21-4-5-26-23(12-21)27(34-33-26)13-25(29)18-2-3-20(31-14-18)15-32-19-7-10-35-11-8-19/h2-6,9,12-14,16-17,19,32H,7-8,10-11,15H2,1H3,(H,33,34)/b25-13-.
What are the key properties of N-[[5-[(Z)-2-[5-[1-(3-chloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine?
N-[[5-[(Z)-2-[5-[1-(3-chloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine has a molecular weight of 508.00 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(Z)-2-[5-[1-(3-chloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine is sourced from PubChem (CID 134593664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).