About 2-(1,1-difluoroethyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-phenylmethoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
2-(1,1-difluoroethyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-phenylmethoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 134609423) has the molecular formula C30H27F2N3O4
and a molecular weight of 531.56 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-phenylmethoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.
Molecular Properties
| Compound Name | 2-(1,1-difluoroethyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-phenylmethoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide |
|---|
| PubChem CID | 134609423 |
|---|
| Molecular Formula | C30H27F2N3O4 |
|---|
| Molecular Weight | 531.56 g/mol |
|---|
| Exact Mass | 531.20 |
|---|
| IUPAC Name | 2-(1,1-difluoroethyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-phenylmethoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide |
|---|
| SMILES | Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cnc(OCc2ccccc2)c(C2(O)COC2)c1 |
|---|
| InChI | InChI=1S/C30H27F2N3O4/c1-19-8-9-23(35-27(36)21-10-11-33-26(13-21)29(2,31)32)14-24(19)22-12-25(30(37)17-38-18-30)28(34-15-22)39-16-20-6-4-3-5-7-20/h3-15,37H,16-18H2,1-2H3,(H,35,36) |
|---|
| InChIKey | PHHLVOVOBWQTBL-UHFFFAOYSA-N |
|---|
| XLogP | 5.61 |
|---|
| TPSA | 93.57 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 531.56 |
| LogP ≤ 5 | 5.61 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 2-(1,1-difluoroethyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-phenylmethoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-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 2-(1,1-difluoroethyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-phenylmethoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1,1-difluoroethyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-phenylmethoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (CID 134609423) is 2-(1,1-difluoroethyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-phenylmethoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1,1-difluoroethyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-phenylmethoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1,1-difluoroethyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-phenylmethoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cnc(OCc2ccccc2)c(C2(O)COC2)c1.
What is the InChIKey of 2-(1,1-difluoroethyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-phenylmethoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is PHHLVOVOBWQTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N3O4/c1-19-8-9-23(35-27(36)21-10-11-33-26(13-21)29(2,31)32)14-24(19)22-12-25(30(37)17-38-18-30)28(34-15-22)39-16-20-6-4-3-5-7-20/h3-15,37H,16-18H2,1-2H3,(H,35,36).
What are the key properties of 2-(1,1-difluoroethyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-phenylmethoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
2-(1,1-difluoroethyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-phenylmethoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 531.56 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-phenylmethoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 134609423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).