About (2R)-4-(4-aminooxan-4-yl)-2-[[2,5-difluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-4-oxobutanenitrile
(2R)-4-(4-aminooxan-4-yl)-2-[[2,5-difluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-4-oxobutanenitrile (PubChem CID 158609733) has the molecular formula C28H34F2N4O2
and a molecular weight of 496.60 g/mol. Its IUPAC name is (2R)-4-(4-aminooxan-4-yl)-2-[[2,5-difluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-4-oxobutanenitrile.
Molecular Properties
| Compound Name | (2R)-4-(4-aminooxan-4-yl)-2-[[2,5-difluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-4-oxobutanenitrile |
|---|
| PubChem CID | 158609733 |
|---|
| Molecular Formula | C28H34F2N4O2 |
|---|
| Molecular Weight | 496.60 g/mol |
|---|
| Exact Mass | 496.26 |
|---|
| IUPAC Name | (2R)-4-(4-aminooxan-4-yl)-2-[[2,5-difluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-4-oxobutanenitrile |
|---|
| SMILES | CN1CCN(Cc2ccc(-c3cc(F)c(C[C@@H](C#N)CC(=O)C4(N)CCOCC4)cc3F)cc2)CC1 |
|---|
| InChI | InChI=1S/C28H34F2N4O2/c1-33-8-10-34(11-9-33)19-20-2-4-22(5-3-20)24-17-25(29)23(16-26(24)30)14-21(18-31)15-27(35)28(32)6-12-36-13-7-28/h2-5,16-17,21H,6-15,19,32H2,1H3/t21-/m1/s1 |
|---|
| InChIKey | UDJGWBCVUBSGTQ-OAQYLSRUSA-N |
|---|
| XLogP | 3.53 |
|---|
| TPSA | 82.59 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 496.60 |
| LogP ≤ 5 | 3.53 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze (2R)-4-(4-aminooxan-4-yl)-2-[[2,5-difluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-4-oxobutanenitrile 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 (2R)-4-(4-aminooxan-4-yl)-2-[[2,5-difluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-4-oxobutanenitrile?
The IUPAC name of (2R)-4-(4-aminooxan-4-yl)-2-[[2,5-difluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-4-oxobutanenitrile (CID 158609733) is (2R)-4-(4-aminooxan-4-yl)-2-[[2,5-difluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-4-oxobutanenitrile.
What is the SMILES notation for (2R)-4-(4-aminooxan-4-yl)-2-[[2,5-difluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-4-oxobutanenitrile?
The canonical SMILES for (2R)-4-(4-aminooxan-4-yl)-2-[[2,5-difluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-4-oxobutanenitrile is CN1CCN(Cc2ccc(-c3cc(F)c(C[C@@H](C#N)CC(=O)C4(N)CCOCC4)cc3F)cc2)CC1.
What is the InChIKey of (2R)-4-(4-aminooxan-4-yl)-2-[[2,5-difluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-4-oxobutanenitrile?
The InChIKey is UDJGWBCVUBSGTQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H34F2N4O2/c1-33-8-10-34(11-9-33)19-20-2-4-22(5-3-20)24-17-25(29)23(16-26(24)30)14-21(18-31)15-27(35)28(32)6-12-36-13-7-28/h2-5,16-17,21H,6-15,19,32H2,1H3/t21-/m1/s1.
What are the key properties of (2R)-4-(4-aminooxan-4-yl)-2-[[2,5-difluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-4-oxobutanenitrile?
(2R)-4-(4-aminooxan-4-yl)-2-[[2,5-difluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-4-oxobutanenitrile has a molecular weight of 496.60 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-aminooxan-4-yl)-2-[[2,5-difluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-4-oxobutanenitrile is sourced from PubChem (CID 158609733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).