About 5-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]pyridine-2-carboxamide
5-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]pyridine-2-carboxamide (PubChem CID 127040230) has the molecular formula C29H26F4N6O3
and a molecular weight of 582.56 g/mol. Its IUPAC name is 5-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]pyridine-2-carboxamide.
Molecular Properties
| Compound Name | 5-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]pyridine-2-carboxamide |
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| PubChem CID | 127040230 |
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| Molecular Formula | C29H26F4N6O3 |
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| Molecular Weight | 582.56 g/mol |
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| Exact Mass | 582.20 |
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| IUPAC Name | 5-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]pyridine-2-carboxamide |
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| SMILES | Cc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2ncc(F)c(-c3ccc(OC(F)(F)F)cc3)n2)cn1 |
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| InChI | InChI=1S/C29H26F4N6O3/c1-18-2-3-19(17-39-10-12-41-13-11-39)14-25(18)37-27(40)24-9-6-21(15-34-24)36-28-35-16-23(30)26(38-28)20-4-7-22(8-5-20)42-29(31,32)33/h2-9,14-16H,10-13,17H2,1H3,(H,37,40)(H,35,36,38) |
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| InChIKey | GDLLFJURWZKHDA-UHFFFAOYSA-N |
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| XLogP | 5.71 |
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| TPSA | 101.50 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 | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 582.56 |
| LogP ≤ 5 | 5.71 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 5-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]pyridine-2-carboxamide?
The IUPAC name of 5-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]pyridine-2-carboxamide (CID 127040230) is 5-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]pyridine-2-carboxamide?
The canonical SMILES for 5-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]pyridine-2-carboxamide is Cc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2ncc(F)c(-c3ccc(OC(F)(F)F)cc3)n2)cn1.
What is the InChIKey of 5-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]pyridine-2-carboxamide?
The InChIKey is GDLLFJURWZKHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N6O3/c1-18-2-3-19(17-39-10-12-41-13-11-39)14-25(18)37-27(40)24-9-6-21(15-34-24)36-28-35-16-23(30)26(38-28)20-4-7-22(8-5-20)42-29(31,32)33/h2-9,14-16H,10-13,17H2,1H3,(H,37,40)(H,35,36,38).
What are the key properties of 5-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]pyridine-2-carboxamide?
5-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]pyridine-2-carboxamide has a molecular weight of 582.56 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 127040230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).