About 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide
4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide (PubChem CID 171348891) has the molecular formula C33H35FN6O4
and a molecular weight of 598.68 g/mol. Its IUPAC name is 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide.
Molecular Properties
| Compound Name | 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide |
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| PubChem CID | 171348891 |
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| Molecular Formula | C33H35FN6O4 |
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| Molecular Weight | 598.68 g/mol |
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| Exact Mass | 598.27 |
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| IUPAC Name | 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide |
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| SMILES | CNC(=O)c1cc2c(Oc3ccc(Nc4nn(C)cc4C(=O)NC45CC6CC(CC(C6)C4)C5)cc3F)ccnc2cc1OC |
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| InChI | InChI=1S/C33H35FN6O4/c1-35-31(41)23-12-22-26(13-29(23)43-3)36-7-6-27(22)44-28-5-4-21(11-25(28)34)37-30-24(17-40(2)39-30)32(42)38-33-14-18-8-19(15-33)10-20(9-18)16-33/h4-7,11-13,17-20H,8-10,14-16H2,1-3H3,(H,35,41)(H,37,39)(H,38,42) |
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| InChIKey | KZBQVGMVGYMVFR-UHFFFAOYSA-N |
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| XLogP | 5.71 |
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| TPSA | 119.40 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 598.68 |
| LogP ≤ 5 | 5.71 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide?
The IUPAC name of 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide (CID 171348891) is 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide.
What is the SMILES notation for 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide?
The canonical SMILES for 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide is CNC(=O)c1cc2c(Oc3ccc(Nc4nn(C)cc4C(=O)NC45CC6CC(CC(C6)C4)C5)cc3F)ccnc2cc1OC.
What is the InChIKey of 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide?
The InChIKey is KZBQVGMVGYMVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN6O4/c1-35-31(41)23-12-22-26(13-29(23)43-3)36-7-6-27(22)44-28-5-4-21(11-25(28)34)37-30-24(17-40(2)39-30)32(42)38-33-14-18-8-19(15-33)10-20(9-18)16-33/h4-7,11-13,17-20H,8-10,14-16H2,1-3H3,(H,35,41)(H,37,39)(H,38,42).
What are the key properties of 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide?
4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide has a molecular weight of 598.68 g/mol, XLogP of 5.71, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(1-adamantylcarbamoyl)-1-methylpyrazol-3-yl]amino]-2-fluorophenoxy]-7-methoxy-N-methylquinoline-6-carboxamide is sourced from PubChem (CID 171348891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).