About 2-[4-[4-(aminomethyl)-8-(azetidin-1-yl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile
2-[4-[4-(aminomethyl)-8-(azetidin-1-yl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile (PubChem CID 170710965) has the molecular formula C26H23ClFN7O2
and a molecular weight of 519.97 g/mol. Its IUPAC name is 2-[4-[4-(aminomethyl)-8-(azetidin-1-yl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile.
Molecular Properties
| Compound Name | 2-[4-[4-(aminomethyl)-8-(azetidin-1-yl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile |
|---|
| PubChem CID | 170710965 |
|---|
| Molecular Formula | C26H23ClFN7O2 |
|---|
| Molecular Weight | 519.97 g/mol |
|---|
| Exact Mass | 519.16 |
|---|
| IUPAC Name | 2-[4-[4-(aminomethyl)-8-(azetidin-1-yl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile |
|---|
| SMILES | Cn1ncc(-c2cc(N3CCC3)c3c(=O)[nH]nc(CN)c3c2)c1-c1c(F)c(Cl)cc(OC2CC2)c1C#N |
|---|
| InChI | InChI=1S/C26H23ClFN7O2/c1-34-25(23-16(10-29)21(37-14-3-4-14)9-18(27)24(23)28)17(12-31-34)13-7-15-19(11-30)32-33-26(36)22(15)20(8-13)35-5-2-6-35/h7-9,12,14H,2-6,11,30H2,1H3,(H,33,36) |
|---|
| InChIKey | PTGLUPFDEPNFEY-UHFFFAOYSA-N |
|---|
| XLogP | 3.86 |
|---|
| TPSA | 125.85 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 519.97 |
| LogP ≤ 5 | 3.86 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 2-[4-[4-(aminomethyl)-8-(azetidin-1-yl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile 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-[4-[4-(aminomethyl)-8-(azetidin-1-yl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile?
The IUPAC name of 2-[4-[4-(aminomethyl)-8-(azetidin-1-yl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile (CID 170710965) is 2-[4-[4-(aminomethyl)-8-(azetidin-1-yl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile.
What is the SMILES notation for 2-[4-[4-(aminomethyl)-8-(azetidin-1-yl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile?
The canonical SMILES for 2-[4-[4-(aminomethyl)-8-(azetidin-1-yl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile is Cn1ncc(-c2cc(N3CCC3)c3c(=O)[nH]nc(CN)c3c2)c1-c1c(F)c(Cl)cc(OC2CC2)c1C#N.
What is the InChIKey of 2-[4-[4-(aminomethyl)-8-(azetidin-1-yl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile?
The InChIKey is PTGLUPFDEPNFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN7O2/c1-34-25(23-16(10-29)21(37-14-3-4-14)9-18(27)24(23)28)17(12-31-34)13-7-15-19(11-30)32-33-26(36)22(15)20(8-13)35-5-2-6-35/h7-9,12,14H,2-6,11,30H2,1H3,(H,33,36).
What are the key properties of 2-[4-[4-(aminomethyl)-8-(azetidin-1-yl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile?
2-[4-[4-(aminomethyl)-8-(azetidin-1-yl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile has a molecular weight of 519.97 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(aminomethyl)-8-(azetidin-1-yl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile is sourced from PubChem (CID 170710965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).