About 3-[[1-[5-[[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
3-[[1-[5-[[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid (PubChem CID 52916877) has the molecular formula C34H30FN3O5
and a molecular weight of 579.63 g/mol. Its IUPAC name is 3-[[1-[5-[[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid.
Molecular Properties
| Compound Name | 3-[[1-[5-[[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid |
|---|
| PubChem CID | 52916877 |
|---|
| Molecular Formula | C34H30FN3O5 |
|---|
| Molecular Weight | 579.63 g/mol |
|---|
| Exact Mass | 579.22 |
|---|
| IUPAC Name | 3-[[1-[5-[[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid |
|---|
| SMILES | Cc1c(C(=O)Nc2ccc(N3CCC(COc4cccc(C(=O)O)c4)CC3)nc2)oc2ccc(-c3ccccc3F)cc12 |
|---|
| InChI | InChI=1S/C34H30FN3O5/c1-21-28-18-23(27-7-2-3-8-29(27)35)9-11-30(28)43-32(21)33(39)37-25-10-12-31(36-19-25)38-15-13-22(14-16-38)20-42-26-6-4-5-24(17-26)34(40)41/h2-12,17-19,22H,13-16,20H2,1H3,(H,37,39)(H,40,41) |
|---|
| InChIKey | SEQJSORFAAJCJW-UHFFFAOYSA-N |
|---|
| XLogP | 7.19 |
|---|
| TPSA | 104.90 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 579.63 |
| LogP ≤ 5 | 7.19 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 3-[[1-[5-[[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic 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 3-[[1-[5-[[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
The IUPAC name of 3-[[1-[5-[[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid (CID 52916877) is 3-[[1-[5-[[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid.
What is the SMILES notation for 3-[[1-[5-[[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
The canonical SMILES for 3-[[1-[5-[[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid is Cc1c(C(=O)Nc2ccc(N3CCC(COc4cccc(C(=O)O)c4)CC3)nc2)oc2ccc(-c3ccccc3F)cc12.
What is the InChIKey of 3-[[1-[5-[[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
The InChIKey is SEQJSORFAAJCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FN3O5/c1-21-28-18-23(27-7-2-3-8-29(27)35)9-11-30(28)43-32(21)33(39)37-25-10-12-31(36-19-25)38-15-13-22(14-16-38)20-42-26-6-4-5-24(17-26)34(40)41/h2-12,17-19,22H,13-16,20H2,1H3,(H,37,39)(H,40,41).
What are the key properties of 3-[[1-[5-[[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
3-[[1-[5-[[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid has a molecular weight of 579.63 g/mol, XLogP of 7.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[5-[[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid is sourced from PubChem (CID 52916877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).