About 1-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
1-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 126531145) has the molecular formula C29H27ClFN5O
and a molecular weight of 516.02 g/mol. Its IUPAC name is 1-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one |
|---|
| PubChem CID | 126531145 |
|---|
| Molecular Formula | C29H27ClFN5O |
|---|
| Molecular Weight | 516.02 g/mol |
|---|
| Exact Mass | 515.19 |
|---|
| IUPAC Name | 1-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one |
|---|
| SMILES | C=CC(=O)N1CCN(c2ccc(-c3ccc4ncc(Cl)c(N[C@H](C)c5ccccc5F)c4c3)cn2)CC1 |
|---|
| InChI | InChI=1S/C29H27ClFN5O/c1-3-28(37)36-14-12-35(13-15-36)27-11-9-21(17-33-27)20-8-10-26-23(16-20)29(24(30)18-32-26)34-19(2)22-6-4-5-7-25(22)31/h3-11,16-19H,1,12-15H2,2H3,(H,32,34)/t19-/m1/s1 |
|---|
| InChIKey | KAWKYKAALWHHAQ-LJQANCHMSA-N |
|---|
| XLogP | 6.10 |
|---|
| TPSA | 61.36 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 516.02 |
| LogP ≤ 5 | 6.10 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze 1-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one 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-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one (CID 126531145) is 1-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ccc(-c3ccc4ncc(Cl)c(N[C@H](C)c5ccccc5F)c4c3)cn2)CC1.
What is the InChIKey of 1-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is KAWKYKAALWHHAQ-LJQANCHMSA-N. The full InChI is InChI=1S/C29H27ClFN5O/c1-3-28(37)36-14-12-35(13-15-36)27-11-9-21(17-33-27)20-8-10-26-23(16-20)29(24(30)18-32-26)34-19(2)22-6-4-5-7-25(22)31/h3-11,16-19H,1,12-15H2,2H3,(H,32,34)/t19-/m1/s1.
What are the key properties of 1-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 516.02 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 126531145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).