About N-(2-methyl-4-propan-2-ylphenyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide
N-(2-methyl-4-propan-2-ylphenyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide (PubChem CID 122421944) has the molecular formula C32H29N5O2
and a molecular weight of 515.62 g/mol. Its IUPAC name is N-(2-methyl-4-propan-2-ylphenyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide.
Molecular Properties
| Compound Name | N-(2-methyl-4-propan-2-ylphenyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide |
|---|
| PubChem CID | 122421944 |
|---|
| Molecular Formula | C32H29N5O2 |
|---|
| Molecular Weight | 515.62 g/mol |
|---|
| Exact Mass | 515.23 |
|---|
| IUPAC Name | N-(2-methyl-4-propan-2-ylphenyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide |
|---|
| SMILES | C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccc(C(=O)Nc5ccc(C(C)C)cc5C)nc4)c3c2)c1 |
|---|
| InChI | InChI=1S/C32H29N5O2/c1-5-30(38)36-25-8-6-7-22(14-25)24-15-26-27(18-35-31(26)34-17-24)23-10-12-29(33-16-23)32(39)37-28-11-9-21(19(2)3)13-20(28)4/h5-19H,1H2,2-4H3,(H,34,35)(H,36,38)(H,37,39) |
|---|
| InChIKey | MMSVKSSAIGTZNF-UHFFFAOYSA-N |
|---|
| XLogP | 7.10 |
|---|
| TPSA | 99.77 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 515.62 |
| LogP ≤ 5 | 7.10 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze N-(2-methyl-4-propan-2-ylphenyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide 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 N-(2-methyl-4-propan-2-ylphenyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide?
The IUPAC name of N-(2-methyl-4-propan-2-ylphenyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide (CID 122421944) is N-(2-methyl-4-propan-2-ylphenyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-(2-methyl-4-propan-2-ylphenyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide?
The canonical SMILES for N-(2-methyl-4-propan-2-ylphenyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide is C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccc(C(=O)Nc5ccc(C(C)C)cc5C)nc4)c3c2)c1.
What is the InChIKey of N-(2-methyl-4-propan-2-ylphenyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide?
The InChIKey is MMSVKSSAIGTZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O2/c1-5-30(38)36-25-8-6-7-22(14-25)24-15-26-27(18-35-31(26)34-17-24)23-10-12-29(33-16-23)32(39)37-28-11-9-21(19(2)3)13-20(28)4/h5-19H,1H2,2-4H3,(H,34,35)(H,36,38)(H,37,39).
What are the key properties of N-(2-methyl-4-propan-2-ylphenyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide?
N-(2-methyl-4-propan-2-ylphenyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide has a molecular weight of 515.62 g/mol, XLogP of 7.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-propan-2-ylphenyl)-5-[5-[3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 122421944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).