About N-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
N-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide (PubChem CID 50992088) has the molecular formula C38H33F3N6O3
and a molecular weight of 678.72 g/mol. Its IUPAC name is N-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | N-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide |
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| PubChem CID | 50992088 |
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| Molecular Formula | C38H33F3N6O3 |
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| Molecular Weight | 678.72 g/mol |
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| Exact Mass | 678.26 |
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| IUPAC Name | N-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide |
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| SMILES | CNc1cc(-n2cc(-c3ccc(OC)cc3)c3ccc(-c4cccc(NC(=O)c5cc(N6CCOCC6)cc(C(F)(F)F)c5)c4)cc32)ncn1 |
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| InChI | InChI=1S/C38H33F3N6O3/c1-42-35-21-36(44-23-43-35)47-22-33(24-6-9-31(49-2)10-7-24)32-11-8-26(19-34(32)47)25-4-3-5-29(17-25)45-37(48)27-16-28(38(39,40)41)20-30(18-27)46-12-14-50-15-13-46/h3-11,16-23H,12-15H2,1-2H3,(H,45,48)(H,42,43,44) |
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| InChIKey | RWPCKDDLOBIFKX-UHFFFAOYSA-N |
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| XLogP | 7.91 |
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| TPSA | 93.54 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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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 | 678.72 |
| LogP ≤ 5 | 7.91 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide (CID 50992088) is N-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide is CNc1cc(-n2cc(-c3ccc(OC)cc3)c3ccc(-c4cccc(NC(=O)c5cc(N6CCOCC6)cc(C(F)(F)F)c5)c4)cc32)ncn1.
What is the InChIKey of N-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide?
The InChIKey is RWPCKDDLOBIFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33F3N6O3/c1-42-35-21-36(44-23-43-35)47-22-33(24-6-9-31(49-2)10-7-24)32-11-8-26(19-34(32)47)25-4-3-5-29(17-25)45-37(48)27-16-28(38(39,40)41)20-30(18-27)46-12-14-50-15-13-46/h3-11,16-23H,12-15H2,1-2H3,(H,45,48)(H,42,43,44).
What are the key properties of N-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide?
N-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide has a molecular weight of 678.72 g/mol, XLogP of 7.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-6-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 50992088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).