About 1-[2-(3-carbamoylanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-3-carboxylic acid
1-[2-(3-carbamoylanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-3-carboxylic acid (PubChem CID 68506047) has the molecular formula C29H31FN4O7S
and a molecular weight of 598.65 g/mol. Its IUPAC name is 1-[2-(3-carbamoylanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-3-carboxylic acid.
Molecular Properties
| Compound Name | 1-[2-(3-carbamoylanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-3-carboxylic acid |
|---|
| PubChem CID | 68506047 |
|---|
| Molecular Formula | C29H31FN4O7S |
|---|
| Molecular Weight | 598.65 g/mol |
|---|
| Exact Mass | 598.19 |
|---|
| IUPAC Name | 1-[2-(3-carbamoylanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-3-carboxylic acid |
|---|
| SMILES | COc1cc(C(Nc2cccc(C(N)=O)c2)C(=O)N2CCC(C(=O)O)C2c2ncccc2S(=O)(=O)C(C)C)ccc1F |
|---|
| InChI | InChI=1S/C29H31FN4O7S/c1-16(2)42(39,40)23-8-5-12-32-25(23)26-20(29(37)38)11-13-34(26)28(36)24(17-9-10-21(30)22(15-17)41-3)33-19-7-4-6-18(14-19)27(31)35/h4-10,12,14-16,20,24,26,33H,11,13H2,1-3H3,(H2,31,35)(H,37,38) |
|---|
| InChIKey | IEJHXBRWYJYPKA-UHFFFAOYSA-N |
|---|
| XLogP | 3.34 |
|---|
| TPSA | 168.99 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 598.65 |
| LogP ≤ 5 | 3.34 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 1-[2-(3-carbamoylanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-3-carboxylic acid with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 1-[2-(3-carbamoylanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(3-carbamoylanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-3-carboxylic acid (CID 68506047) is 1-[2-(3-carbamoylanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-carbamoylanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-carbamoylanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-3-carboxylic acid is COc1cc(C(Nc2cccc(C(N)=O)c2)C(=O)N2CCC(C(=O)O)C2c2ncccc2S(=O)(=O)C(C)C)ccc1F.
What is the InChIKey of 1-[2-(3-carbamoylanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-3-carboxylic acid?
The InChIKey is IEJHXBRWYJYPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O7S/c1-16(2)42(39,40)23-8-5-12-32-25(23)26-20(29(37)38)11-13-34(26)28(36)24(17-9-10-21(30)22(15-17)41-3)33-19-7-4-6-18(14-19)27(31)35/h4-10,12,14-16,20,24,26,33H,11,13H2,1-3H3,(H2,31,35)(H,37,38).
What are the key properties of 1-[2-(3-carbamoylanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-3-carboxylic acid?
1-[2-(3-carbamoylanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-3-carboxylic acid has a molecular weight of 598.65 g/mol, XLogP of 3.34, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-carbamoylanilino)-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 68506047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).