About 1-[2-(4-cyano-3-fluorophenyl)-3-[2-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]imidazo[4,5-b]pyridin-7-yl]piperidine-2-carbonitrile
1-[2-(4-cyano-3-fluorophenyl)-3-[2-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]imidazo[4,5-b]pyridin-7-yl]piperidine-2-carbonitrile (PubChem CID 154665638) has the molecular formula C30H27F2N7O
and a molecular weight of 539.59 g/mol. Its IUPAC name is 1-[2-(4-cyano-3-fluorophenyl)-3-[2-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]imidazo[4,5-b]pyridin-7-yl]piperidine-2-carbonitrile.
Molecular Properties
| Compound Name | 1-[2-(4-cyano-3-fluorophenyl)-3-[2-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]imidazo[4,5-b]pyridin-7-yl]piperidine-2-carbonitrile |
|---|
| PubChem CID | 154665638 |
|---|
| Molecular Formula | C30H27F2N7O |
|---|
| Molecular Weight | 539.59 g/mol |
|---|
| Exact Mass | 539.22 |
|---|
| IUPAC Name | 1-[2-(4-cyano-3-fluorophenyl)-3-[2-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]imidazo[4,5-b]pyridin-7-yl]piperidine-2-carbonitrile |
|---|
| SMILES | COC1CCN(c2ccc(-n3c(-c4ccc(C#N)c(F)c4)nc4c(N5CCCCC5C#N)ccnc43)c(F)c2)C1 |
|---|
| InChI | InChI=1S/C30H27F2N7O/c1-40-23-10-13-37(18-23)21-7-8-26(25(32)15-21)39-29(19-5-6-20(16-33)24(31)14-19)36-28-27(9-11-35-30(28)39)38-12-3-2-4-22(38)17-34/h5-9,11,14-15,22-23H,2-4,10,12-13,18H2,1H3 |
|---|
| InChIKey | WLMFFESNWHCHSL-UHFFFAOYSA-N |
|---|
| XLogP | 5.34 |
|---|
| TPSA | 94.00 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 539.59 |
| LogP ≤ 5 | 5.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 1-[2-(4-cyano-3-fluorophenyl)-3-[2-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]imidazo[4,5-b]pyridin-7-yl]piperidine-2-carbonitrile 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-[2-(4-cyano-3-fluorophenyl)-3-[2-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]imidazo[4,5-b]pyridin-7-yl]piperidine-2-carbonitrile?
The IUPAC name of 1-[2-(4-cyano-3-fluorophenyl)-3-[2-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]imidazo[4,5-b]pyridin-7-yl]piperidine-2-carbonitrile (CID 154665638) is 1-[2-(4-cyano-3-fluorophenyl)-3-[2-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]imidazo[4,5-b]pyridin-7-yl]piperidine-2-carbonitrile.
What is the SMILES notation for 1-[2-(4-cyano-3-fluorophenyl)-3-[2-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]imidazo[4,5-b]pyridin-7-yl]piperidine-2-carbonitrile?
The canonical SMILES for 1-[2-(4-cyano-3-fluorophenyl)-3-[2-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]imidazo[4,5-b]pyridin-7-yl]piperidine-2-carbonitrile is COC1CCN(c2ccc(-n3c(-c4ccc(C#N)c(F)c4)nc4c(N5CCCCC5C#N)ccnc43)c(F)c2)C1.
What is the InChIKey of 1-[2-(4-cyano-3-fluorophenyl)-3-[2-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]imidazo[4,5-b]pyridin-7-yl]piperidine-2-carbonitrile?
The InChIKey is WLMFFESNWHCHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N7O/c1-40-23-10-13-37(18-23)21-7-8-26(25(32)15-21)39-29(19-5-6-20(16-33)24(31)14-19)36-28-27(9-11-35-30(28)39)38-12-3-2-4-22(38)17-34/h5-9,11,14-15,22-23H,2-4,10,12-13,18H2,1H3.
What are the key properties of 1-[2-(4-cyano-3-fluorophenyl)-3-[2-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]imidazo[4,5-b]pyridin-7-yl]piperidine-2-carbonitrile?
1-[2-(4-cyano-3-fluorophenyl)-3-[2-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]imidazo[4,5-b]pyridin-7-yl]piperidine-2-carbonitrile has a molecular weight of 539.59 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-cyano-3-fluorophenyl)-3-[2-fluoro-4-(3-methoxypyrrolidin-1-yl)phenyl]imidazo[4,5-b]pyridin-7-yl]piperidine-2-carbonitrile is sourced from PubChem (CID 154665638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).