About 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carbaldehyde
5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carbaldehyde (PubChem CID 126655726) has the molecular formula C35H32Cl2N4O
and a molecular weight of 595.57 g/mol. Its IUPAC name is 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carbaldehyde.
Molecular Properties
| Compound Name | 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carbaldehyde |
|---|
| PubChem CID | 126655726 |
|---|
| Molecular Formula | C35H32Cl2N4O |
|---|
| Molecular Weight | 595.57 g/mol |
|---|
| Exact Mass | 594.20 |
|---|
| IUPAC Name | 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carbaldehyde |
|---|
| SMILES | O=Cc1cncc(CN2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)c1 |
|---|
| InChI | InChI=1S/C35H32Cl2N4O/c36-29-6-1-25(2-7-29)34(26-3-8-30(37)9-4-26)28-5-12-33-32(18-28)35(41(39-33)31-10-11-31)27-13-15-40(16-14-27)21-23-17-24(22-42)20-38-19-23/h1-9,12,17-20,22,27,31,34H,10-11,13-16,21H2 |
|---|
| InChIKey | CCVVBSLFTWDILT-UHFFFAOYSA-N |
|---|
| XLogP | 8.45 |
|---|
| TPSA | 51.02 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 595.57 |
| LogP ≤ 5 | 8.45 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
|---|
Analyze 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carbaldehyde 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 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carbaldehyde?
The IUPAC name of 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carbaldehyde (CID 126655726) is 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carbaldehyde.
What is the SMILES notation for 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carbaldehyde?
The canonical SMILES for 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carbaldehyde is O=Cc1cncc(CN2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)c1.
What is the InChIKey of 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carbaldehyde?
The InChIKey is CCVVBSLFTWDILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32Cl2N4O/c36-29-6-1-25(2-7-29)34(26-3-8-30(37)9-4-26)28-5-12-33-32(18-28)35(41(39-33)31-10-11-31)27-13-15-40(16-14-27)21-23-17-24(22-42)20-38-19-23/h1-9,12,17-20,22,27,31,34H,10-11,13-16,21H2.
What are the key properties of 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carbaldehyde?
5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carbaldehyde has a molecular weight of 595.57 g/mol, XLogP of 8.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carbaldehyde is sourced from PubChem (CID 126655726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).