About 1-[2-fluoro-N-[[3-(4-methylimidazol-1-yl)phenyl]carbamoyl]-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
1-[2-fluoro-N-[[3-(4-methylimidazol-1-yl)phenyl]carbamoyl]-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea (PubChem CID 87164155) has the molecular formula C53H44F5N13O4
and a molecular weight of 1022.01 g/mol. Its IUPAC name is 1-[2-fluoro-N-[[3-(4-methylimidazol-1-yl)phenyl]carbamoyl]-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea.
Molecular Properties
| Compound Name | 1-[2-fluoro-N-[[3-(4-methylimidazol-1-yl)phenyl]carbamoyl]-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea |
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| PubChem CID | 87164155 |
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| Molecular Formula | C53H44F5N13O4 |
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| Molecular Weight | 1022.01 g/mol |
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| Exact Mass | 1021.36 |
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| IUPAC Name | 1-[2-fluoro-N-[[3-(4-methylimidazol-1-yl)phenyl]carbamoyl]-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea |
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| SMILES | Cc1cn(-c2cccc(NC(=O)N(c3cc(Oc4ccnc(-c5cnn(C)c5)c4)ccc3F)N(C(=O)Nc3cc(N4CCCC4)cc(C(F)(F)F)c3)c3cc(Oc4ccnc(-c5cnn(C)c5)c4)ccc3F)c2)cn1 |
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| InChI | InChI=1S/C53H44F5N13O4/c1-33-29-69(32-61-33)39-8-6-7-37(21-39)64-51(72)70(49-25-41(9-11-45(49)54)74-43-13-15-59-47(23-43)34-27-62-66(2)30-34)71(52(73)65-38-19-36(53(56,57)58)20-40(22-38)68-17-4-5-18-68)50-26-42(10-12-46(50)55)75-44-14-16-60-48(24-44)35-28-63-67(3)31-35/h6-16,19-32H,4-5,17-18H2,1-3H3,(H,64,72)(H,65,73) |
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| InChIKey | CTBWXFOZODJJCJ-UHFFFAOYSA-N |
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| XLogP | 11.95 |
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| TPSA | 165.62 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 12 |
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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 | 1022.01 |
| LogP ≤ 5 | 11.95 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Analyze 1-[2-fluoro-N-[[3-(4-methylimidazol-1-yl)phenyl]carbamoyl]-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[2-fluoro-N-[[3-(4-methylimidazol-1-yl)phenyl]carbamoyl]-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-fluoro-N-[[3-(4-methylimidazol-1-yl)phenyl]carbamoyl]-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea (CID 87164155) is 1-[2-fluoro-N-[[3-(4-methylimidazol-1-yl)phenyl]carbamoyl]-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-N-[[3-(4-methylimidazol-1-yl)phenyl]carbamoyl]-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-fluoro-N-[[3-(4-methylimidazol-1-yl)phenyl]carbamoyl]-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea is Cc1cn(-c2cccc(NC(=O)N(c3cc(Oc4ccnc(-c5cnn(C)c5)c4)ccc3F)N(C(=O)Nc3cc(N4CCCC4)cc(C(F)(F)F)c3)c3cc(Oc4ccnc(-c5cnn(C)c5)c4)ccc3F)c2)cn1.
What is the InChIKey of 1-[2-fluoro-N-[[3-(4-methylimidazol-1-yl)phenyl]carbamoyl]-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea?
The InChIKey is CTBWXFOZODJJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H44F5N13O4/c1-33-29-69(32-61-33)39-8-6-7-37(21-39)64-51(72)70(49-25-41(9-11-45(49)54)74-43-13-15-59-47(23-43)34-27-62-66(2)30-34)71(52(73)65-38-19-36(53(56,57)58)20-40(22-38)68-17-4-5-18-68)50-26-42(10-12-46(50)55)75-44-14-16-60-48(24-44)35-28-63-67(3)31-35/h6-16,19-32H,4-5,17-18H2,1-3H3,(H,64,72)(H,65,73).
What are the key properties of 1-[2-fluoro-N-[[3-(4-methylimidazol-1-yl)phenyl]carbamoyl]-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea?
1-[2-fluoro-N-[[3-(4-methylimidazol-1-yl)phenyl]carbamoyl]-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 1022.01 g/mol, XLogP of 11.95, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-N-[[3-(4-methylimidazol-1-yl)phenyl]carbamoyl]-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]anilino]-1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 87164155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).