About N-(4-isocyanophenyl)-N-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide
N-(4-isocyanophenyl)-N-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide (PubChem CID 123214881) has the molecular formula C28H23F3N4O2
and a molecular weight of 504.51 g/mol. Its IUPAC name is N-(4-isocyanophenyl)-N-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide.
Molecular Properties
| Compound Name | N-(4-isocyanophenyl)-N-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide |
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| PubChem CID | 123214881 |
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| Molecular Formula | C28H23F3N4O2 |
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| Molecular Weight | 504.51 g/mol |
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| Exact Mass | 504.18 |
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| IUPAC Name | N-(4-isocyanophenyl)-N-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide |
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| SMILES | [C-]#[N+]c1ccc(N(CC2CCOCC2)C(=O)c2ccn3ncc(-c4ccc(C(F)(F)F)cc4)c3c2)cc1 |
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| InChI | InChI=1S/C28H23F3N4O2/c1-32-23-6-8-24(9-7-23)34(18-19-11-14-37-15-12-19)27(36)21-10-13-35-26(16-21)25(17-33-35)20-2-4-22(5-3-20)28(29,30)31/h2-10,13,16-17,19H,11-12,14-15,18H2 |
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| InChIKey | MXCHOZKDYQRVIV-UHFFFAOYSA-N |
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| XLogP | 6.64 |
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| TPSA | 51.20 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 504.51 |
| LogP ≤ 5 | 6.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(4-isocyanophenyl)-N-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide?
The IUPAC name of N-(4-isocyanophenyl)-N-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide (CID 123214881) is N-(4-isocyanophenyl)-N-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide.
What is the SMILES notation for N-(4-isocyanophenyl)-N-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide?
The canonical SMILES for N-(4-isocyanophenyl)-N-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide is [C-]#[N+]c1ccc(N(CC2CCOCC2)C(=O)c2ccn3ncc(-c4ccc(C(F)(F)F)cc4)c3c2)cc1.
What is the InChIKey of N-(4-isocyanophenyl)-N-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide?
The InChIKey is MXCHOZKDYQRVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O2/c1-32-23-6-8-24(9-7-23)34(18-19-11-14-37-15-12-19)27(36)21-10-13-35-26(16-21)25(17-33-35)20-2-4-22(5-3-20)28(29,30)31/h2-10,13,16-17,19H,11-12,14-15,18H2.
What are the key properties of N-(4-isocyanophenyl)-N-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide?
N-(4-isocyanophenyl)-N-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide has a molecular weight of 504.51 g/mol, XLogP of 6.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-isocyanophenyl)-N-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide is sourced from PubChem (CID 123214881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).