About 6-chloro-7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]-4-piperazin-1-ylquinazoline
6-chloro-7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]-4-piperazin-1-ylquinazoline (PubChem CID 146544259) has the molecular formula C31H26ClF3N8O2
and a molecular weight of 635.05 g/mol. Its IUPAC name is 6-chloro-7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]-4-piperazin-1-ylquinazoline.
Molecular Properties
| Compound Name | 6-chloro-7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]-4-piperazin-1-ylquinazoline |
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| PubChem CID | 146544259 |
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| Molecular Formula | C31H26ClF3N8O2 |
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| Molecular Weight | 635.05 g/mol |
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| Exact Mass | 634.18 |
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| IUPAC Name | 6-chloro-7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]-4-piperazin-1-ylquinazoline |
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| SMILES | COc1ccc(-n2ncc(COc3ccc4[nH]ncc4c3-c3cc4ncnc(N5CCNCC5)c4cc3Cl)c2C(F)(F)F)cc1 |
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| InChI | InChI=1S/C31H26ClF3N8O2/c1-44-20-4-2-19(3-5-20)43-29(31(33,34)35)18(14-40-43)16-45-27-7-6-25-23(15-39-41-25)28(27)21-13-26-22(12-24(21)32)30(38-17-37-26)42-10-8-36-9-11-42/h2-7,12-15,17,36H,8-11,16H2,1H3,(H,39,41) |
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| InChIKey | ZEYVHBSVECCIOK-UHFFFAOYSA-N |
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| XLogP | 6.03 |
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| TPSA | 106.01 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 635.05 |
| LogP ≤ 5 | 6.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 6-chloro-7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]-4-piperazin-1-ylquinazoline?
The IUPAC name of 6-chloro-7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]-4-piperazin-1-ylquinazoline (CID 146544259) is 6-chloro-7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]-4-piperazin-1-ylquinazoline.
What is the SMILES notation for 6-chloro-7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]-4-piperazin-1-ylquinazoline?
The canonical SMILES for 6-chloro-7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]-4-piperazin-1-ylquinazoline is COc1ccc(-n2ncc(COc3ccc4[nH]ncc4c3-c3cc4ncnc(N5CCNCC5)c4cc3Cl)c2C(F)(F)F)cc1.
What is the InChIKey of 6-chloro-7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]-4-piperazin-1-ylquinazoline?
The InChIKey is ZEYVHBSVECCIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClF3N8O2/c1-44-20-4-2-19(3-5-20)43-29(31(33,34)35)18(14-40-43)16-45-27-7-6-25-23(15-39-41-25)28(27)21-13-26-22(12-24(21)32)30(38-17-37-26)42-10-8-36-9-11-42/h2-7,12-15,17,36H,8-11,16H2,1H3,(H,39,41).
What are the key properties of 6-chloro-7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]-4-piperazin-1-ylquinazoline?
6-chloro-7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]-4-piperazin-1-ylquinazoline has a molecular weight of 635.05 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[5-[[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methoxy]-1H-indazol-4-yl]-4-piperazin-1-ylquinazoline is sourced from PubChem (CID 146544259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).