About N-[4-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-1H-indazol-5-yl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
N-[4-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-1H-indazol-5-yl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 146544270) has the molecular formula C34H27ClF3N9O3
and a molecular weight of 702.10 g/mol. Its IUPAC name is N-[4-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-1H-indazol-5-yl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
Molecular Properties
| Compound Name | N-[4-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-1H-indazol-5-yl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide |
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| PubChem CID | 146544270 |
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| Molecular Formula | C34H27ClF3N9O3 |
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| Molecular Weight | 702.10 g/mol |
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| Exact Mass | 701.19 |
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| IUPAC Name | N-[4-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-1H-indazol-5-yl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide |
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| SMILES | C=CC(=O)N1CCN(c2ncnc3cc(-c4c(NC(=O)c5cnn(-c6ccc(OC)cc6)c5C(F)(F)F)ccc5[nH]ncc45)c(Cl)cc23)CC1 |
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| InChI | InChI=1S/C34H27ClF3N9O3/c1-3-29(48)45-10-12-46(13-11-45)32-22-14-25(35)21(15-28(22)39-18-40-32)30-23-16-41-44-26(23)8-9-27(30)43-33(49)24-17-42-47(31(24)34(36,37)38)19-4-6-20(50-2)7-5-19/h3-9,14-18H,1,10-13H2,2H3,(H,41,44)(H,43,49) |
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| InChIKey | IQODSPFRKPQDLF-UHFFFAOYSA-N |
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| XLogP | 6.13 |
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| TPSA | 134.16 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 | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 702.10 |
| LogP ≤ 5 | 6.13 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze N-[4-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-1H-indazol-5-yl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[4-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-1H-indazol-5-yl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[4-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-1H-indazol-5-yl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 146544270) is N-[4-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-1H-indazol-5-yl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-1H-indazol-5-yl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[4-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-1H-indazol-5-yl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is C=CC(=O)N1CCN(c2ncnc3cc(-c4c(NC(=O)c5cnn(-c6ccc(OC)cc6)c5C(F)(F)F)ccc5[nH]ncc45)c(Cl)cc23)CC1.
What is the InChIKey of N-[4-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-1H-indazol-5-yl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is IQODSPFRKPQDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27ClF3N9O3/c1-3-29(48)45-10-12-46(13-11-45)32-22-14-25(35)21(15-28(22)39-18-40-32)30-23-16-41-44-26(23)8-9-27(30)43-33(49)24-17-42-47(31(24)34(36,37)38)19-4-6-20(50-2)7-5-19/h3-9,14-18H,1,10-13H2,2H3,(H,41,44)(H,43,49).
What are the key properties of N-[4-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-1H-indazol-5-yl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[4-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-1H-indazol-5-yl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 702.10 g/mol, XLogP of 6.13, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-1H-indazol-5-yl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 146544270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).