About 5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide (PubChem CID 118392405) has the molecular formula C30H20F4N6O2
and a molecular weight of 572.52 g/mol. Its IUPAC name is 5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide.
Molecular Properties
| Compound Name | 5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide |
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| PubChem CID | 118392405 |
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| Molecular Formula | C30H20F4N6O2 |
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| Molecular Weight | 572.52 g/mol |
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| Exact Mass | 572.16 |
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| IUPAC Name | 5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide |
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| SMILES | O=C(NCc1cccnc1)c1cnc(-c2ccccc2)c(NC(=O)c2cc(-c3ncccn3)c(C(F)(F)F)cc2F)c1 |
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| InChI | InChI=1S/C30H20F4N6O2/c31-24-14-23(30(32,33)34)21(27-36-10-5-11-37-27)13-22(24)29(42)40-25-12-20(17-38-26(25)19-7-2-1-3-8-19)28(41)39-16-18-6-4-9-35-15-18/h1-15,17H,16H2,(H,39,41)(H,40,42) |
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| InChIKey | VANNZTMUYUEAHF-UHFFFAOYSA-N |
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| XLogP | 5.94 |
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| TPSA | 109.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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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 | 572.52 |
| LogP ≤ 5 | 5.94 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of 5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide (CID 118392405) is 5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide is O=C(NCc1cccnc1)c1cnc(-c2ccccc2)c(NC(=O)c2cc(-c3ncccn3)c(C(F)(F)F)cc2F)c1.
What is the InChIKey of 5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide?
The InChIKey is VANNZTMUYUEAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F4N6O2/c31-24-14-23(30(32,33)34)21(27-36-10-5-11-37-27)13-22(24)29(42)40-25-12-20(17-38-26(25)19-7-2-1-3-8-19)28(41)39-16-18-6-4-9-35-15-18/h1-15,17H,16H2,(H,39,41)(H,40,42).
What are the key properties of 5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide?
5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide has a molecular weight of 572.52 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-6-phenyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 118392405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).