About (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]pyrrolidine-2-carboxamide
(2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]pyrrolidine-2-carboxamide (PubChem CID 118349065) has the molecular formula C33H28ClFN6O3
and a molecular weight of 611.08 g/mol. Its IUPAC name is (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]pyrrolidine-2-carboxamide.
Molecular Properties
| Compound Name | (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]pyrrolidine-2-carboxamide |
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| PubChem CID | 118349065 |
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| Molecular Formula | C33H28ClFN6O3 |
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| Molecular Weight | 611.08 g/mol |
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| Exact Mass | 610.19 |
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| IUPAC Name | (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]pyrrolidine-2-carboxamide |
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| SMILES | CC(=O)c1cn(CC(=O)N2CCC[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(Nc3cncnc3)cc12 |
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| InChI | InChI=1S/C33H28ClFN6O3/c1-20(42)26-17-40(29-12-11-21(14-25(26)29)38-22-15-36-19-37-16-22)18-31(43)41-13-5-10-30(41)33(44)39-28-9-4-7-24(32(28)35)23-6-2-3-8-27(23)34/h2-4,6-9,11-12,14-17,19,30,38H,5,10,13,18H2,1H3,(H,39,44)/t30-/m0/s1 |
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| InChIKey | ZZRHIISVHABKCJ-PMERELPUSA-N |
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| XLogP | 6.47 |
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| TPSA | 109.22 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 611.08 |
| LogP ≤ 5 | 6.47 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]pyrrolidine-2-carboxamide (CID 118349065) is (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2CCC[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(Nc3cncnc3)cc12.
What is the InChIKey of (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]pyrrolidine-2-carboxamide?
The InChIKey is ZZRHIISVHABKCJ-PMERELPUSA-N. The full InChI is InChI=1S/C33H28ClFN6O3/c1-20(42)26-17-40(29-12-11-21(14-25(26)29)38-22-15-36-19-37-16-22)18-31(43)41-13-5-10-30(41)33(44)39-28-9-4-7-24(32(28)35)23-6-2-3-8-27(23)34/h2-4,6-9,11-12,14-17,19,30,38H,5,10,13,18H2,1H3,(H,39,44)/t30-/m0/s1.
What are the key properties of (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]pyrrolidine-2-carboxamide has a molecular weight of 611.08 g/mol, XLogP of 6.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118349065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).