About 2-(2-cyanopropan-2-yl)-N-[2-fluoro-5-[2-(2-formamido-4-pyridinyl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
2-(2-cyanopropan-2-yl)-N-[2-fluoro-5-[2-(2-formamido-4-pyridinyl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 168929315) has the molecular formula C28H23FN6O2
and a molecular weight of 494.53 g/mol. Its IUPAC name is 2-(2-cyanopropan-2-yl)-N-[2-fluoro-5-[2-(2-formamido-4-pyridinyl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.
Molecular Properties
| Compound Name | 2-(2-cyanopropan-2-yl)-N-[2-fluoro-5-[2-(2-formamido-4-pyridinyl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide |
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| PubChem CID | 168929315 |
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| Molecular Formula | C28H23FN6O2 |
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| Molecular Weight | 494.53 g/mol |
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| Exact Mass | 494.19 |
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| IUPAC Name | 2-(2-cyanopropan-2-yl)-N-[2-fluoro-5-[2-(2-formamido-4-pyridinyl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide |
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| SMILES | Cc1cc(F)c(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1ccnc(-c2ccnc(NC=O)c2)c1 |
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| InChI | InChI=1S/C28H23FN6O2/c1-17-10-22(29)24(35-27(37)20-6-8-32-25(12-20)28(2,3)15-30)14-21(17)18-4-7-31-23(11-18)19-5-9-33-26(13-19)34-16-36/h4-14,16H,1-3H3,(H,35,37)(H,33,34,36) |
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| InChIKey | AGDSFRLJPJMVFI-UHFFFAOYSA-N |
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| XLogP | 5.27 |
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| TPSA | 120.66 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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 494.53 |
| LogP ≤ 5 | 5.27 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(2-cyanopropan-2-yl)-N-[2-fluoro-5-[2-(2-formamido-4-pyridinyl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(2-cyanopropan-2-yl)-N-[2-fluoro-5-[2-(2-formamido-4-pyridinyl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (CID 168929315) is 2-(2-cyanopropan-2-yl)-N-[2-fluoro-5-[2-(2-formamido-4-pyridinyl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(2-cyanopropan-2-yl)-N-[2-fluoro-5-[2-(2-formamido-4-pyridinyl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(2-cyanopropan-2-yl)-N-[2-fluoro-5-[2-(2-formamido-4-pyridinyl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is Cc1cc(F)c(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1ccnc(-c2ccnc(NC=O)c2)c1.
What is the InChIKey of 2-(2-cyanopropan-2-yl)-N-[2-fluoro-5-[2-(2-formamido-4-pyridinyl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is AGDSFRLJPJMVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN6O2/c1-17-10-22(29)24(35-27(37)20-6-8-32-25(12-20)28(2,3)15-30)14-21(17)18-4-7-31-23(11-18)19-5-9-33-26(13-19)34-16-36/h4-14,16H,1-3H3,(H,35,37)(H,33,34,36).
What are the key properties of 2-(2-cyanopropan-2-yl)-N-[2-fluoro-5-[2-(2-formamido-4-pyridinyl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
2-(2-cyanopropan-2-yl)-N-[2-fluoro-5-[2-(2-formamido-4-pyridinyl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 494.53 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanopropan-2-yl)-N-[2-fluoro-5-[2-(2-formamido-4-pyridinyl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 168929315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).