About N-[2-(3-chlorophenyl)-1-ethylindol-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide
N-[2-(3-chlorophenyl)-1-ethylindol-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide (PubChem CID 118466450) has the molecular formula C28H26ClF3N4O2
and a molecular weight of 542.99 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)-1-ethylindol-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-[2-(3-chlorophenyl)-1-ethylindol-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide |
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| PubChem CID | 118466450 |
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| Molecular Formula | C28H26ClF3N4O2 |
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| Molecular Weight | 542.99 g/mol |
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| Exact Mass | 542.17 |
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| IUPAC Name | N-[2-(3-chlorophenyl)-1-ethylindol-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide |
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| SMILES | CCn1c(-c2cccc(Cl)c2)cc2cc(NC(=O)c3cc(CNC(=O)C(C)(C)F)cnc3C(F)F)ccc21 |
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| InChI | InChI=1S/C28H26ClF3N4O2/c1-4-36-22-9-8-20(12-18(22)13-23(36)17-6-5-7-19(29)11-17)35-26(37)21-10-16(14-33-24(21)25(30)31)15-34-27(38)28(2,3)32/h5-14,25H,4,15H2,1-3H3,(H,34,38)(H,35,37) |
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| InChIKey | YTEHFCYGLNBMHW-UHFFFAOYSA-N |
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| XLogP | 6.93 |
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| TPSA | 76.02 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 542.99 |
| LogP ≤ 5 | 6.93 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of N-[2-(3-chlorophenyl)-1-ethylindol-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-(3-chlorophenyl)-1-ethylindol-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide (CID 118466450) is N-[2-(3-chlorophenyl)-1-ethylindol-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)-1-ethylindol-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-(3-chlorophenyl)-1-ethylindol-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide is CCn1c(-c2cccc(Cl)c2)cc2cc(NC(=O)c3cc(CNC(=O)C(C)(C)F)cnc3C(F)F)ccc21.
What is the InChIKey of N-[2-(3-chlorophenyl)-1-ethylindol-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide?
The InChIKey is YTEHFCYGLNBMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N4O2/c1-4-36-22-9-8-20(12-18(22)13-23(36)17-6-5-7-19(29)11-17)35-26(37)21-10-16(14-33-24(21)25(30)31)15-34-27(38)28(2,3)32/h5-14,25H,4,15H2,1-3H3,(H,34,38)(H,35,37).
What are the key properties of N-[2-(3-chlorophenyl)-1-ethylindol-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide?
N-[2-(3-chlorophenyl)-1-ethylindol-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide has a molecular weight of 542.99 g/mol, XLogP of 6.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)-1-ethylindol-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 118466450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).