About N-[3-[2-(3-hydroxyazetidine-1-carbonyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
N-[3-[2-(3-hydroxyazetidine-1-carbonyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 118887121) has the molecular formula C27H26F3N5O4
and a molecular weight of 541.53 g/mol. Its IUPAC name is N-[3-[2-(3-hydroxyazetidine-1-carbonyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
Molecular Properties
| Compound Name | N-[3-[2-(3-hydroxyazetidine-1-carbonyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide |
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| PubChem CID | 118887121 |
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| Molecular Formula | C27H26F3N5O4 |
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| Molecular Weight | 541.53 g/mol |
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| Exact Mass | 541.19 |
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| IUPAC Name | N-[3-[2-(3-hydroxyazetidine-1-carbonyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide |
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| SMILES | Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C(=O)N2CC(O)C2)nc(N2CCOCC2)c1 |
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| InChI | InChI=1S/C27H26F3N5O4/c1-16-2-3-19(32-25(37)17-4-5-31-23(11-17)27(28,29)30)13-21(16)18-10-22(26(38)35-14-20(36)15-35)33-24(12-18)34-6-8-39-9-7-34/h2-5,10-13,20,36H,6-9,14-15H2,1H3,(H,32,37) |
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| InChIKey | MCIJYFDIZSZSKE-UHFFFAOYSA-N |
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| XLogP | 3.38 |
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| TPSA | 107.89 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 541.53 |
| LogP ≤ 5 | 3.38 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[2-(3-hydroxyazetidine-1-carbonyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[2-(3-hydroxyazetidine-1-carbonyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 118887121) is N-[3-[2-(3-hydroxyazetidine-1-carbonyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[2-(3-hydroxyazetidine-1-carbonyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[2-(3-hydroxyazetidine-1-carbonyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C(=O)N2CC(O)C2)nc(N2CCOCC2)c1.
What is the InChIKey of N-[3-[2-(3-hydroxyazetidine-1-carbonyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is MCIJYFDIZSZSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O4/c1-16-2-3-19(32-25(37)17-4-5-31-23(11-17)27(28,29)30)13-21(16)18-10-22(26(38)35-14-20(36)15-35)33-24(12-18)34-6-8-39-9-7-34/h2-5,10-13,20,36H,6-9,14-15H2,1H3,(H,32,37).
What are the key properties of N-[3-[2-(3-hydroxyazetidine-1-carbonyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[3-[2-(3-hydroxyazetidine-1-carbonyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 541.53 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3-hydroxyazetidine-1-carbonyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 118887121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).