About N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide (PubChem CID 72545855) has the molecular formula C25H26ClF2N5O4
and a molecular weight of 533.96 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide |
|---|
| PubChem CID | 72545855 |
|---|
| Molecular Formula | C25H26ClF2N5O4 |
|---|
| Molecular Weight | 533.96 g/mol |
|---|
| Exact Mass | 533.16 |
|---|
| IUPAC Name | N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide |
|---|
| SMILES | O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccnn2C2CCCCO2)c1 |
|---|
| InChI | InChI=1S/C25H26ClF2N5O4/c26-25(27,28)37-19-6-4-17(5-7-19)31-24(35)16-13-20(23(29-14-16)32-11-9-18(34)15-32)21-8-10-30-33(21)22-3-1-2-12-36-22/h4-8,10,13-14,18,22,34H,1-3,9,11-12,15H2,(H,31,35)/t18-,22?/m1/s1 |
|---|
| InChIKey | DMOJSBXYOKHSRX-ZZWBGTBQSA-N |
|---|
| XLogP | 4.64 |
|---|
| TPSA | 101.74 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 533.96 |
| LogP ≤ 5 | 4.64 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
|---|
Analyze N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-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-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide (CID 72545855) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccnn2C2CCCCO2)c1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide?
The InChIKey is DMOJSBXYOKHSRX-ZZWBGTBQSA-N. The full InChI is InChI=1S/C25H26ClF2N5O4/c26-25(27,28)37-19-6-4-17(5-7-19)31-24(35)16-13-20(23(29-14-16)32-11-9-18(34)15-32)21-8-10-30-33(21)22-3-1-2-12-36-22/h4-8,10,13-14,18,22,34H,1-3,9,11-12,15H2,(H,31,35)/t18-,22?/m1/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide has a molecular weight of 533.96 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 72545855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).