About (E)-but-2-enedioic acid;6-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyridine-3-carboxamide
(E)-but-2-enedioic acid;6-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyridine-3-carboxamide (PubChem CID 87206336) has the molecular formula C31H32ClFN6O5
and a molecular weight of 623.09 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;6-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | (E)-but-2-enedioic acid;6-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyridine-3-carboxamide |
|---|
| PubChem CID | 87206336 |
|---|
| Molecular Formula | C31H32ClFN6O5 |
|---|
| Molecular Weight | 623.09 g/mol |
|---|
| Exact Mass | 622.21 |
|---|
| IUPAC Name | (E)-but-2-enedioic acid;6-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyridine-3-carboxamide |
|---|
| SMILES | O=C(NCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1)c1ccc(Cl)nc1.O=C(O)/C=C/C(=O)O |
|---|
| InChI | InChI=1S/C27H28ClFN6O.C4H4O4/c28-25-10-7-20(17-31-25)26(36)30-13-16-34-14-11-22(12-15-34)32-27-33-23-3-1-2-4-24(23)35(27)18-19-5-8-21(29)9-6-19;5-3(6)1-2-4(7)8/h1-10,17,22H,11-16,18H2,(H,30,36)(H,32,33);1-2H,(H,5,6)(H,7,8)/b;2-1+ |
|---|
| InChIKey | UZCMPVMRXSNCJV-WLHGVMLRSA-N |
|---|
| XLogP | 4.29 |
|---|
| TPSA | 149.68 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 44 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 623.09 |
| LogP ≤ 5 | 4.29 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze (E)-but-2-enedioic acid;6-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyridine-3-carboxamide 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 (E)-but-2-enedioic acid;6-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyridine-3-carboxamide?
The IUPAC name of (E)-but-2-enedioic acid;6-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyridine-3-carboxamide (CID 87206336) is (E)-but-2-enedioic acid;6-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for (E)-but-2-enedioic acid;6-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyridine-3-carboxamide?
The canonical SMILES for (E)-but-2-enedioic acid;6-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyridine-3-carboxamide is O=C(NCCN1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1)c1ccc(Cl)nc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;6-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyridine-3-carboxamide?
The InChIKey is UZCMPVMRXSNCJV-WLHGVMLRSA-N. The full InChI is InChI=1S/C27H28ClFN6O.C4H4O4/c28-25-10-7-20(17-31-25)26(36)30-13-16-34-14-11-22(12-15-34)32-27-33-23-3-1-2-4-24(23)35(27)18-19-5-8-21(29)9-6-19;5-3(6)1-2-4(7)8/h1-10,17,22H,11-16,18H2,(H,30,36)(H,32,33);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;6-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyridine-3-carboxamide?
(E)-but-2-enedioic acid;6-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyridine-3-carboxamide has a molecular weight of 623.09 g/mol, XLogP of 4.29, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;6-chloro-N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 87206336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).