About 1-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(5-propan-2-yl-3-pyridinyl)carbamoyl]anilino]-3-(5-propan-2-yl-3-pyridinyl)urea
1-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(5-propan-2-yl-3-pyridinyl)carbamoyl]anilino]-3-(5-propan-2-yl-3-pyridinyl)urea (PubChem CID 87164313) has the molecular formula C54H55F2N13O6
and a molecular weight of 1020.11 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(5-propan-2-yl-3-pyridinyl)carbamoyl]anilino]-3-(5-propan-2-yl-3-pyridinyl)urea.
Molecular Properties
| Compound Name | 1-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(5-propan-2-yl-3-pyridinyl)carbamoyl]anilino]-3-(5-propan-2-yl-3-pyridinyl)urea |
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| PubChem CID | 87164313 |
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| Molecular Formula | C54H55F2N13O6 |
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| Molecular Weight | 1020.11 g/mol |
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| Exact Mass | 1019.44 |
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| IUPAC Name | 1-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(5-propan-2-yl-3-pyridinyl)carbamoyl]anilino]-3-(5-propan-2-yl-3-pyridinyl)urea |
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| SMILES | CC(C)c1cncc(NC(=O)N(c2ccc(Oc3ccnc(-c4cnn(CCO)c4)c3)cc2F)N(C(=O)Nc2cncc(C(C)C)c2)c2ccc(Oc3ccnc(-c4cnn(CCN5CCOCC5)c4)c3)cc2F)c1 |
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| InChI | InChI=1S/C54H55F2N13O6/c1-35(2)37-21-41(31-57-27-37)63-53(71)68(51-7-5-43(23-47(51)55)74-45-9-11-59-49(25-45)39-29-61-66(33-39)14-13-65-16-19-73-20-17-65)69(54(72)64-42-22-38(36(3)4)28-58-32-42)52-8-6-44(24-48(52)56)75-46-10-12-60-50(26-46)40-30-62-67(34-40)15-18-70/h5-12,21-36,70H,13-20H2,1-4H3,(H,63,71)(H,64,72) |
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| InChIKey | ZOVSALYWIMYYKA-UHFFFAOYSA-N |
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| XLogP | 10.12 |
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| TPSA | 203.04 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 15 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 75 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1020.11 |
| LogP ≤ 5 | 10.12 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 15 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Analyze 1-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(5-propan-2-yl-3-pyridinyl)carbamoyl]anilino]-3-(5-propan-2-yl-3-pyridinyl)urea with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(5-propan-2-yl-3-pyridinyl)carbamoyl]anilino]-3-(5-propan-2-yl-3-pyridinyl)urea?
The IUPAC name of 1-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(5-propan-2-yl-3-pyridinyl)carbamoyl]anilino]-3-(5-propan-2-yl-3-pyridinyl)urea (CID 87164313) is 1-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(5-propan-2-yl-3-pyridinyl)carbamoyl]anilino]-3-(5-propan-2-yl-3-pyridinyl)urea.
What is the SMILES notation for 1-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(5-propan-2-yl-3-pyridinyl)carbamoyl]anilino]-3-(5-propan-2-yl-3-pyridinyl)urea?
The canonical SMILES for 1-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(5-propan-2-yl-3-pyridinyl)carbamoyl]anilino]-3-(5-propan-2-yl-3-pyridinyl)urea is CC(C)c1cncc(NC(=O)N(c2ccc(Oc3ccnc(-c4cnn(CCO)c4)c3)cc2F)N(C(=O)Nc2cncc(C(C)C)c2)c2ccc(Oc3ccnc(-c4cnn(CCN5CCOCC5)c4)c3)cc2F)c1.
What is the InChIKey of 1-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(5-propan-2-yl-3-pyridinyl)carbamoyl]anilino]-3-(5-propan-2-yl-3-pyridinyl)urea?
The InChIKey is ZOVSALYWIMYYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H55F2N13O6/c1-35(2)37-21-41(31-57-27-37)63-53(71)68(51-7-5-43(23-47(51)55)74-45-9-11-59-49(25-45)39-29-61-66(33-39)14-13-65-16-19-73-20-17-65)69(54(72)64-42-22-38(36(3)4)28-58-32-42)52-8-6-44(24-48(52)56)75-46-10-12-60-50(26-46)40-30-62-67(34-40)15-18-70/h5-12,21-36,70H,13-20H2,1-4H3,(H,63,71)(H,64,72).
What are the key properties of 1-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(5-propan-2-yl-3-pyridinyl)carbamoyl]anilino]-3-(5-propan-2-yl-3-pyridinyl)urea?
1-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(5-propan-2-yl-3-pyridinyl)carbamoyl]anilino]-3-(5-propan-2-yl-3-pyridinyl)urea has a molecular weight of 1020.11 g/mol, XLogP of 10.12, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]-1-[2-fluoro-4-[[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(5-propan-2-yl-3-pyridinyl)carbamoyl]anilino]-3-(5-propan-2-yl-3-pyridinyl)urea is sourced from PubChem (CID 87164313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).