About N-[3-[[5-[1-(4-cyanophenyl)pyrazol-2-ium-2-yl]-6-methyl-1-(3-methylphenyl)-2-oxopyridine-3-carbonyl]amino]-2-hydroxypropyl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
N-[3-[[5-[1-(4-cyanophenyl)pyrazol-2-ium-2-yl]-6-methyl-1-(3-methylphenyl)-2-oxopyridine-3-carbonyl]amino]-2-hydroxypropyl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 159987493) has the molecular formula C51H40F3N10O5+
and a molecular weight of 929.94 g/mol. Its IUPAC name is N-[3-[[5-[1-(4-cyanophenyl)pyrazol-2-ium-2-yl]-6-methyl-1-(3-methylphenyl)-2-oxopyridine-3-carbonyl]amino]-2-hydroxypropyl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-[3-[[5-[1-(4-cyanophenyl)pyrazol-2-ium-2-yl]-6-methyl-1-(3-methylphenyl)-2-oxopyridine-3-carbonyl]amino]-2-hydroxypropyl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide |
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| PubChem CID | 159987493 |
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| Molecular Formula | C51H40F3N10O5+ |
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| Molecular Weight | 929.94 g/mol |
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| Exact Mass | 929.31 |
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| IUPAC Name | N-[3-[[5-[1-(4-cyanophenyl)pyrazol-2-ium-2-yl]-6-methyl-1-(3-methylphenyl)-2-oxopyridine-3-carbonyl]amino]-2-hydroxypropyl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide |
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| SMILES | [C-]#[N+]c1ccc(-n2nccc2-c2cc(C(=O)NCC(O)CNC(=O)c3cc(-[n+]4cccn4-c4ccc(C#N)cc4)c(C)n(-c4cccc(C)c4)c3=O)c(=O)n(-c3cccc(C(F)(F)F)c3)c2C)cc1 |
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| InChI | InChI=1S/C51H39F3N10O5/c1-31-8-5-10-39(24-31)63-33(3)46(61-23-7-22-60(61)37-16-12-34(28-55)13-17-37)27-44(50(63)69)48(67)58-30-41(65)29-57-47(66)43-26-42(45-20-21-59-64(45)38-18-14-36(56-4)15-19-38)32(2)62(49(43)68)40-11-6-9-35(25-40)51(52,53)54/h5-27,41,65H,29-30H2,1-3H3,(H-,57,58,66,67)/p+1 |
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| InChIKey | LWDHAOPEDDYJLU-UHFFFAOYSA-O |
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| XLogP | 6.80 |
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| TPSA | 177.21 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 69 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 929.94 |
| LogP ≤ 5 | 6.80 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Analyze N-[3-[[5-[1-(4-cyanophenyl)pyrazol-2-ium-2-yl]-6-methyl-1-(3-methylphenyl)-2-oxopyridine-3-carbonyl]amino]-2-hydroxypropyl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[3-[[5-[1-(4-cyanophenyl)pyrazol-2-ium-2-yl]-6-methyl-1-(3-methylphenyl)-2-oxopyridine-3-carbonyl]amino]-2-hydroxypropyl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[3-[[5-[1-(4-cyanophenyl)pyrazol-2-ium-2-yl]-6-methyl-1-(3-methylphenyl)-2-oxopyridine-3-carbonyl]amino]-2-hydroxypropyl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 159987493) is N-[3-[[5-[1-(4-cyanophenyl)pyrazol-2-ium-2-yl]-6-methyl-1-(3-methylphenyl)-2-oxopyridine-3-carbonyl]amino]-2-hydroxypropyl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[[5-[1-(4-cyanophenyl)pyrazol-2-ium-2-yl]-6-methyl-1-(3-methylphenyl)-2-oxopyridine-3-carbonyl]amino]-2-hydroxypropyl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-[[5-[1-(4-cyanophenyl)pyrazol-2-ium-2-yl]-6-methyl-1-(3-methylphenyl)-2-oxopyridine-3-carbonyl]amino]-2-hydroxypropyl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is [C-]#[N+]c1ccc(-n2nccc2-c2cc(C(=O)NCC(O)CNC(=O)c3cc(-[n+]4cccn4-c4ccc(C#N)cc4)c(C)n(-c4cccc(C)c4)c3=O)c(=O)n(-c3cccc(C(F)(F)F)c3)c2C)cc1.
What is the InChIKey of N-[3-[[5-[1-(4-cyanophenyl)pyrazol-2-ium-2-yl]-6-methyl-1-(3-methylphenyl)-2-oxopyridine-3-carbonyl]amino]-2-hydroxypropyl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is LWDHAOPEDDYJLU-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H39F3N10O5/c1-31-8-5-10-39(24-31)63-33(3)46(61-23-7-22-60(61)37-16-12-34(28-55)13-17-37)27-44(50(63)69)48(67)58-30-41(65)29-57-47(66)43-26-42(45-20-21-59-64(45)38-18-14-36(56-4)15-19-38)32(2)62(49(43)68)40-11-6-9-35(25-40)51(52,53)54/h5-27,41,65H,29-30H2,1-3H3,(H-,57,58,66,67)/p+1.
What are the key properties of N-[3-[[5-[1-(4-cyanophenyl)pyrazol-2-ium-2-yl]-6-methyl-1-(3-methylphenyl)-2-oxopyridine-3-carbonyl]amino]-2-hydroxypropyl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
N-[3-[[5-[1-(4-cyanophenyl)pyrazol-2-ium-2-yl]-6-methyl-1-(3-methylphenyl)-2-oxopyridine-3-carbonyl]amino]-2-hydroxypropyl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 929.94 g/mol, XLogP of 6.80, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-[1-(4-cyanophenyl)pyrazol-2-ium-2-yl]-6-methyl-1-(3-methylphenyl)-2-oxopyridine-3-carbonyl]amino]-2-hydroxypropyl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 159987493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).