About (5S)-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
(5S)-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 122588796) has the molecular formula C39H32F3N5O
and a molecular weight of 643.71 g/mol. Its IUPAC name is (5S)-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one.
Molecular Properties
| Compound Name | (5S)-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one |
|---|
| PubChem CID | 122588796 |
|---|
| Molecular Formula | C39H32F3N5O |
|---|
| Molecular Weight | 643.71 g/mol |
|---|
| Exact Mass | 643.26 |
|---|
| IUPAC Name | (5S)-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one |
|---|
| SMILES | O=C1N(c2ccc3c(c2)c(-c2ccnc(C(F)(F)F)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)CC[C@]12CCNC2 |
|---|
| InChI | InChI=1S/C39H32F3N5O/c40-39(41,42)34-24-27(18-21-44-34)35-32-25-31(46-23-20-37(36(46)48)19-22-43-26-37)16-17-33(32)47(45-35)38(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-18,21,24-25,43H,19-20,22-23,26H2/t37-/m0/s1 |
|---|
| InChIKey | ZDIXYDWJZYJSPD-QNGWXLTQSA-N |
|---|
| XLogP | 7.67 |
|---|
| TPSA | 63.05 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 48 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 643.71 |
| LogP ≤ 5 | 7.67 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
|---|
Analyze (5S)-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-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 (5S)-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S)-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (CID 122588796) is (5S)-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S)-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S)-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is O=C1N(c2ccc3c(c2)c(-c2ccnc(C(F)(F)F)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)CC[C@]12CCNC2.
What is the InChIKey of (5S)-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is ZDIXYDWJZYJSPD-QNGWXLTQSA-N. The full InChI is InChI=1S/C39H32F3N5O/c40-39(41,42)34-24-27(18-21-44-34)35-32-25-31(46-23-20-37(36(46)48)19-22-43-26-37)16-17-33(32)47(45-35)38(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-18,21,24-25,43H,19-20,22-23,26H2/t37-/m0/s1.
What are the key properties of (5S)-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
(5S)-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 643.71 g/mol, XLogP of 7.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 122588796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).