About 2-[5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-3-pyridinyl]pyrimidine-4-carboxamide
2-[5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-3-pyridinyl]pyrimidine-4-carboxamide (PubChem CID 118393430) has the molecular formula C28H17F4N7O2
and a molecular weight of 559.48 g/mol. Its IUPAC name is 2-[5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-3-pyridinyl]pyrimidine-4-carboxamide.
Molecular Properties
| Compound Name | 2-[5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-3-pyridinyl]pyrimidine-4-carboxamide |
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| PubChem CID | 118393430 |
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| Molecular Formula | C28H17F4N7O2 |
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| Molecular Weight | 559.48 g/mol |
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| Exact Mass | 559.14 |
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| IUPAC Name | 2-[5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-3-pyridinyl]pyrimidine-4-carboxamide |
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| SMILES | NC(=O)c1ccnc(-c2cnc(-c3ccccc3)c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)c2)n1 |
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| InChI | InChI=1S/C28H17F4N7O2/c29-20-13-19(28(30,31)32)17(26-34-8-4-9-35-26)12-18(20)27(41)39-22-11-16(25-36-10-7-21(38-25)24(33)40)14-37-23(22)15-5-2-1-3-6-15/h1-14H,(H2,33,40)(H,39,41) |
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| InChIKey | OJCXAZXUSBQVST-UHFFFAOYSA-N |
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| XLogP | 5.17 |
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| TPSA | 136.64 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 559.48 |
| LogP ≤ 5 | 5.17 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-3-pyridinyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-[5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-3-pyridinyl]pyrimidine-4-carboxamide (CID 118393430) is 2-[5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-3-pyridinyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-3-pyridinyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-3-pyridinyl]pyrimidine-4-carboxamide is NC(=O)c1ccnc(-c2cnc(-c3ccccc3)c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)c2)n1.
What is the InChIKey of 2-[5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-3-pyridinyl]pyrimidine-4-carboxamide?
The InChIKey is OJCXAZXUSBQVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F4N7O2/c29-20-13-19(28(30,31)32)17(26-34-8-4-9-35-26)12-18(20)27(41)39-22-11-16(25-36-10-7-21(38-25)24(33)40)14-37-23(22)15-5-2-1-3-6-15/h1-14H,(H2,33,40)(H,39,41).
What are the key properties of 2-[5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-3-pyridinyl]pyrimidine-4-carboxamide?
2-[5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-3-pyridinyl]pyrimidine-4-carboxamide has a molecular weight of 559.48 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-3-pyridinyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 118393430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).