About 2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (PubChem CID 146241578) has the molecular formula C29H32Cl2FN5O3
and a molecular weight of 588.51 g/mol. Its IUPAC name is 2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid.
Molecular Properties
| Compound Name | 2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid |
|---|
| PubChem CID | 146241578 |
|---|
| Molecular Formula | C29H32Cl2FN5O3 |
|---|
| Molecular Weight | 588.51 g/mol |
|---|
| Exact Mass | 587.19 |
|---|
| IUPAC Name | 2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid |
|---|
| SMILES | CN1CCN(c2ccc(Oc3nc(-c4cc(Cl)cc(Cl)c4)cc(CN4CCC(CC(=O)O)CC4)c3F)cn2)CC1 |
|---|
| InChI | InChI=1S/C29H32Cl2FN5O3/c1-35-8-10-37(11-9-35)26-3-2-24(17-33-26)40-29-28(32)21(18-36-6-4-19(5-7-36)12-27(38)39)15-25(34-29)20-13-22(30)16-23(31)14-20/h2-3,13-17,19H,4-12,18H2,1H3,(H,38,39) |
|---|
| InChIKey | UUZZKGHOAMZHJI-UHFFFAOYSA-N |
|---|
| XLogP | 5.82 |
|---|
| TPSA | 82.03 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 588.51 |
| LogP ≤ 5 | 5.82 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic 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 2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (CID 146241578) is 2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is CN1CCN(c2ccc(Oc3nc(-c4cc(Cl)cc(Cl)c4)cc(CN4CCC(CC(=O)O)CC4)c3F)cn2)CC1.
What is the InChIKey of 2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?
The InChIKey is UUZZKGHOAMZHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2FN5O3/c1-35-8-10-37(11-9-35)26-3-2-24(17-33-26)40-29-28(32)21(18-36-6-4-19(5-7-36)12-27(38)39)15-25(34-29)20-13-22(30)16-23(31)14-20/h2-3,13-17,19H,4-12,18H2,1H3,(H,38,39).
What are the key properties of 2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?
2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 588.51 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 146241578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).