About 1-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea
1-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea (PubChem CID 24987215) has the molecular formula C27H26F3N7O2
and a molecular weight of 537.55 g/mol. Its IUPAC name is 1-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea.
Molecular Properties
| Compound Name | 1-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea |
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| PubChem CID | 24987215 |
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| Molecular Formula | C27H26F3N7O2 |
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| Molecular Weight | 537.55 g/mol |
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| Exact Mass | 537.21 |
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| IUPAC Name | 1-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea |
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| SMILES | CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4cncc5c4cnn5C)cc3)cc2C(F)(F)F)CC1 |
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| InChI | InChI=1S/C27H26F3N7O2/c1-35-9-11-37(12-10-35)25(38)20-8-7-19(13-23(20)27(28,29)30)34-26(39)33-18-5-3-17(4-6-18)21-14-31-16-24-22(21)15-32-36(24)2/h3-8,13-16H,9-12H2,1-2H3,(H2,33,34,39) |
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| InChIKey | IMTYZDAZCMPXRA-UHFFFAOYSA-N |
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| XLogP | 4.69 |
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| TPSA | 95.39 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 537.55 |
| LogP ≤ 5 | 4.69 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
The IUPAC name of 1-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea (CID 24987215) is 1-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
The canonical SMILES for 1-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea is CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4cncc5c4cnn5C)cc3)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
The InChIKey is IMTYZDAZCMPXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O2/c1-35-9-11-37(12-10-35)25(38)20-8-7-19(13-23(20)27(28,29)30)34-26(39)33-18-5-3-17(4-6-18)21-14-31-16-24-22(21)15-32-36(24)2/h3-8,13-16H,9-12H2,1-2H3,(H2,33,34,39).
What are the key properties of 1-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
1-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea has a molecular weight of 537.55 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea is sourced from PubChem (CID 24987215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).