About 1-[2-[2-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
1-[2-[2-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 73295466) has the molecular formula C23H22F3N5O2
and a molecular weight of 457.46 g/mol. Its IUPAC name is 1-[2-[2-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide.
Molecular Properties
| Compound Name | 1-[2-[2-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide |
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| PubChem CID | 73295466 |
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| Molecular Formula | C23H22F3N5O2 |
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| Molecular Weight | 457.46 g/mol |
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| Exact Mass | 457.17 |
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| IUPAC Name | 1-[2-[2-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide |
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| SMILES | COc1ccc(Nc2ncc(C(F)(F)F)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cn1 |
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| InChI | InChI=1S/C23H22F3N5O2/c1-33-19-9-7-15(12-28-19)30-21-29-13-17(23(24,25)26)18(31-21)8-6-14-4-2-3-5-16(14)22(10-11-22)20(27)32/h2-5,7,9,12-13H,6,8,10-11H2,1H3,(H2,27,32)(H,29,30,31) |
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| InChIKey | REZLRWDJAZYYMQ-UHFFFAOYSA-N |
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| XLogP | 3.94 |
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| TPSA | 103.02 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 457.46 |
| LogP ≤ 5 | 3.94 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-[2-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[2-[2-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide (CID 73295466) is 1-[2-[2-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[2-[2-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[2-[2-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide is COc1ccc(Nc2ncc(C(F)(F)F)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cn1.
What is the InChIKey of 1-[2-[2-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is REZLRWDJAZYYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c1-33-19-9-7-15(12-28-19)30-21-29-13-17(23(24,25)26)18(31-21)8-6-14-4-2-3-5-16(14)22(10-11-22)20(27)32/h2-5,7,9,12-13H,6,8,10-11H2,1H3,(H2,27,32)(H,29,30,31).
What are the key properties of 1-[2-[2-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide?
1-[2-[2-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 457.46 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 73295466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).