About 2-[4-[5-[(3S)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
2-[4-[5-[(3S)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile (PubChem CID 134493147) has the molecular formula C31H35FN6O2
and a molecular weight of 542.66 g/mol. Its IUPAC name is 2-[4-[5-[(3S)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile.
Molecular Properties
| Compound Name | 2-[4-[5-[(3S)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile |
|---|
| PubChem CID | 134493147 |
|---|
| Molecular Formula | C31H35FN6O2 |
|---|
| Molecular Weight | 542.66 g/mol |
|---|
| Exact Mass | 542.28 |
|---|
| IUPAC Name | 2-[4-[5-[(3S)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile |
|---|
| SMILES | Cc1cc(C)c(C(=O)N2CCN(c3cc(F)ccn3)[C@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1 |
|---|
| InChI | InChI=1S/C31H35FN6O2/c1-21-15-22(2)28(35-25-8-11-36(12-9-25)29-6-4-3-5-23(29)18-33)17-27(21)31(40)37-13-14-38(26(19-37)20-39)30-16-24(32)7-10-34-30/h3-7,10,15-17,25-26,35,39H,8-9,11-14,19-20H2,1-2H3/t26-/m0/s1 |
|---|
| InChIKey | XNVHYZVYTIRLKG-SANMLTNESA-N |
|---|
| XLogP | 4.11 |
|---|
| TPSA | 95.73 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 542.66 |
| LogP ≤ 5 | 4.11 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 2-[4-[5-[(3S)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile 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-[5-[(3S)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[5-[(3S)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile (CID 134493147) is 2-[4-[5-[(3S)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[5-[(3S)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[5-[(3S)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile is Cc1cc(C)c(C(=O)N2CCN(c3cc(F)ccn3)[C@H](CO)C2)cc1NC1CCN(c2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-[5-[(3S)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile?
The InChIKey is XNVHYZVYTIRLKG-SANMLTNESA-N. The full InChI is InChI=1S/C31H35FN6O2/c1-21-15-22(2)28(35-25-8-11-36(12-9-25)29-6-4-3-5-23(29)18-33)17-27(21)31(40)37-13-14-38(26(19-37)20-39)30-16-24(32)7-10-34-30/h3-7,10,15-17,25-26,35,39H,8-9,11-14,19-20H2,1-2H3/t26-/m0/s1.
What are the key properties of 2-[4-[5-[(3S)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile?
2-[4-[5-[(3S)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile has a molecular weight of 542.66 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[(3S)-4-(4-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 134493147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).