About N-[1-[2-cyano-4-[(2-fluorophenyl)carbamoyl]-4-methylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide
N-[1-[2-cyano-4-[(2-fluorophenyl)carbamoyl]-4-methylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide (PubChem CID 167075761) has the molecular formula C28H29F2N5O3
and a molecular weight of 521.57 g/mol. Its IUPAC name is N-[1-[2-cyano-4-[(2-fluorophenyl)carbamoyl]-4-methylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide.
Molecular Properties
| Compound Name | N-[1-[2-cyano-4-[(2-fluorophenyl)carbamoyl]-4-methylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide |
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| PubChem CID | 167075761 |
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| Molecular Formula | C28H29F2N5O3 |
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| Molecular Weight | 521.57 g/mol |
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| Exact Mass | 521.22 |
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| IUPAC Name | N-[1-[2-cyano-4-[(2-fluorophenyl)carbamoyl]-4-methylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide |
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| SMILES | CC(C)CC(NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)N1CC(C)(C(=O)Nc2ccccc2F)CC1C#N |
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| InChI | InChI=1S/C28H29F2N5O3/c1-16(2)11-24(33-25(36)23-12-18-19(29)8-6-10-21(18)32-23)26(37)35-15-28(3,13-17(35)14-31)27(38)34-22-9-5-4-7-20(22)30/h4-10,12,16-17,24,32H,11,13,15H2,1-3H3,(H,33,36)(H,34,38) |
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| InChIKey | ORLNRITXHGAMOM-UHFFFAOYSA-N |
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| XLogP | 4.36 |
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| TPSA | 118.09 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 521.57 |
| LogP ≤ 5 | 4.36 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Analyze N-[1-[2-cyano-4-[(2-fluorophenyl)carbamoyl]-4-methylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[1-[2-cyano-4-[(2-fluorophenyl)carbamoyl]-4-methylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide?
The IUPAC name of N-[1-[2-cyano-4-[(2-fluorophenyl)carbamoyl]-4-methylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide (CID 167075761) is N-[1-[2-cyano-4-[(2-fluorophenyl)carbamoyl]-4-methylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[1-[2-cyano-4-[(2-fluorophenyl)carbamoyl]-4-methylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide?
The canonical SMILES for N-[1-[2-cyano-4-[(2-fluorophenyl)carbamoyl]-4-methylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide is CC(C)CC(NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)N1CC(C)(C(=O)Nc2ccccc2F)CC1C#N.
What is the InChIKey of N-[1-[2-cyano-4-[(2-fluorophenyl)carbamoyl]-4-methylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide?
The InChIKey is ORLNRITXHGAMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O3/c1-16(2)11-24(33-25(36)23-12-18-19(29)8-6-10-21(18)32-23)26(37)35-15-28(3,13-17(35)14-31)27(38)34-22-9-5-4-7-20(22)30/h4-10,12,16-17,24,32H,11,13,15H2,1-3H3,(H,33,36)(H,34,38).
What are the key properties of N-[1-[2-cyano-4-[(2-fluorophenyl)carbamoyl]-4-methylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide?
N-[1-[2-cyano-4-[(2-fluorophenyl)carbamoyl]-4-methylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide has a molecular weight of 521.57 g/mol, XLogP of 4.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-cyano-4-[(2-fluorophenyl)carbamoyl]-4-methylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide is sourced from PubChem (CID 167075761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).