About (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(5-fluoro-2-pyridinyl)-3-phenylpropanamide
(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(5-fluoro-2-pyridinyl)-3-phenylpropanamide (PubChem CID 59402044) has the molecular formula C24H19ClFN7O2
and a molecular weight of 491.91 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(5-fluoro-2-pyridinyl)-3-phenylpropanamide.
Molecular Properties
| Compound Name | (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(5-fluoro-2-pyridinyl)-3-phenylpropanamide |
|---|
| PubChem CID | 59402044 |
|---|
| Molecular Formula | C24H19ClFN7O2 |
|---|
| Molecular Weight | 491.91 g/mol |
|---|
| Exact Mass | 491.13 |
|---|
| IUPAC Name | (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(5-fluoro-2-pyridinyl)-3-phenylpropanamide |
|---|
| SMILES | O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(F)cn1 |
|---|
| InChI | InChI=1S/C24H19ClFN7O2/c25-18-7-9-21(33-15-28-31-32-33)17(13-18)6-11-23(34)29-20(12-16-4-2-1-3-5-16)24(35)30-22-10-8-19(26)14-27-22/h1-11,13-15,20H,12H2,(H,29,34)(H,27,30,35)/b11-6+/t20-/m0/s1 |
|---|
| InChIKey | IBFKZLMWBQULOH-OJWOGGGRSA-N |
|---|
| XLogP | 3.23 |
|---|
| TPSA | 114.69 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 491.91 |
| LogP ≤ 5 | 3.23 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(5-fluoro-2-pyridinyl)-3-phenylpropanamide 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 (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(5-fluoro-2-pyridinyl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(5-fluoro-2-pyridinyl)-3-phenylpropanamide (CID 59402044) is (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(5-fluoro-2-pyridinyl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(5-fluoro-2-pyridinyl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(5-fluoro-2-pyridinyl)-3-phenylpropanamide is O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(F)cn1.
What is the InChIKey of (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(5-fluoro-2-pyridinyl)-3-phenylpropanamide?
The InChIKey is IBFKZLMWBQULOH-OJWOGGGRSA-N. The full InChI is InChI=1S/C24H19ClFN7O2/c25-18-7-9-21(33-15-28-31-32-33)17(13-18)6-11-23(34)29-20(12-16-4-2-1-3-5-16)24(35)30-22-10-8-19(26)14-27-22/h1-11,13-15,20H,12H2,(H,29,34)(H,27,30,35)/b11-6+/t20-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(5-fluoro-2-pyridinyl)-3-phenylpropanamide?
(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(5-fluoro-2-pyridinyl)-3-phenylpropanamide has a molecular weight of 491.91 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-(5-fluoro-2-pyridinyl)-3-phenylpropanamide is sourced from PubChem (CID 59402044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).