About 1-[4-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one
1-[4-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one (PubChem CID 134455470) has the molecular formula C23H24ClF2N5O3
and a molecular weight of 491.93 g/mol. Its IUPAC name is 1-[4-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one.
Molecular Properties
| Compound Name | 1-[4-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one |
|---|
| PubChem CID | 134455470 |
|---|
| Molecular Formula | C23H24ClF2N5O3 |
|---|
| Molecular Weight | 491.93 g/mol |
|---|
| Exact Mass | 491.15 |
|---|
| IUPAC Name | 1-[4-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one |
|---|
| SMILES | COc1cc(N2CCCC2=O)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1 |
|---|
| InChI | InChI=1S/C23H24ClF2N5O3/c1-33-16-11-13(30-9-4-5-18(30)32)7-8-14(16)27-15-12-17(24)28-22-20(15)29-23(21(25)26)31(22)19-6-2-3-10-34-19/h7-8,11-12,19,21H,2-6,9-10H2,1H3,(H,27,28) |
|---|
| InChIKey | RHYRCVLZNOMXGO-UHFFFAOYSA-N |
|---|
| XLogP | 5.60 |
|---|
| TPSA | 81.51 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 491.93 |
| LogP ≤ 5 | 5.60 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
|---|
Analyze 1-[4-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-3-methoxyphenyl]pyrrolidin-2-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 1-[4-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one (CID 134455470) is 1-[4-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one is COc1cc(N2CCCC2=O)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1.
What is the InChIKey of 1-[4-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one?
The InChIKey is RHYRCVLZNOMXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF2N5O3/c1-33-16-11-13(30-9-4-5-18(30)32)7-8-14(16)27-15-12-17(24)28-22-20(15)29-23(21(25)26)31(22)19-6-2-3-10-34-19/h7-8,11-12,19,21H,2-6,9-10H2,1H3,(H,27,28).
What are the key properties of 1-[4-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one?
1-[4-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one has a molecular weight of 491.93 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-3-methoxyphenyl]pyrrolidin-2-one is sourced from PubChem (CID 134455470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).