About 1-[[4-chloro-6-methyl-3-[[2-methyl-4-(1-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
1-[[4-chloro-6-methyl-3-[[2-methyl-4-(1-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one (PubChem CID 45111266) has the molecular formula C28H23ClF3N5O2
and a molecular weight of 553.97 g/mol. Its IUPAC name is 1-[[4-chloro-6-methyl-3-[[2-methyl-4-(1-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one.
Molecular Properties
| Compound Name | 1-[[4-chloro-6-methyl-3-[[2-methyl-4-(1-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one |
|---|
| PubChem CID | 45111266 |
|---|
| Molecular Formula | C28H23ClF3N5O2 |
|---|
| Molecular Weight | 553.97 g/mol |
|---|
| Exact Mass | 553.15 |
|---|
| IUPAC Name | 1-[[4-chloro-6-methyl-3-[[2-methyl-4-(1-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one |
|---|
| SMILES | Cc1cc(Cl)c(COc2cccc3c(-c4ccn(C)n4)cc(C)nc23)c(Cn2cccc(C(F)(F)F)c2=O)n1 |
|---|
| InChI | InChI=1S/C28H23ClF3N5O2/c1-16-12-19(23-9-11-36(3)35-23)18-6-4-8-25(26(18)34-16)39-15-20-22(29)13-17(2)33-24(20)14-37-10-5-7-21(27(37)38)28(30,31)32/h4-13H,14-15H2,1-3H3 |
|---|
| InChIKey | RJMHSVVSILVRAW-UHFFFAOYSA-N |
|---|
| XLogP | 6.11 |
|---|
| TPSA | 74.83 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 553.97 |
| LogP ≤ 5 | 6.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 1-[[4-chloro-6-methyl-3-[[2-methyl-4-(1-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-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-chloro-6-methyl-3-[[2-methyl-4-(1-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[[4-chloro-6-methyl-3-[[2-methyl-4-(1-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one (CID 45111266) is 1-[[4-chloro-6-methyl-3-[[2-methyl-4-(1-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[[4-chloro-6-methyl-3-[[2-methyl-4-(1-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[[4-chloro-6-methyl-3-[[2-methyl-4-(1-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one is Cc1cc(Cl)c(COc2cccc3c(-c4ccn(C)n4)cc(C)nc23)c(Cn2cccc(C(F)(F)F)c2=O)n1.
What is the InChIKey of 1-[[4-chloro-6-methyl-3-[[2-methyl-4-(1-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?
The InChIKey is RJMHSVVSILVRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF3N5O2/c1-16-12-19(23-9-11-36(3)35-23)18-6-4-8-25(26(18)34-16)39-15-20-22(29)13-17(2)33-24(20)14-37-10-5-7-21(27(37)38)28(30,31)32/h4-13H,14-15H2,1-3H3.
What are the key properties of 1-[[4-chloro-6-methyl-3-[[2-methyl-4-(1-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?
1-[[4-chloro-6-methyl-3-[[2-methyl-4-(1-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 553.97 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-6-methyl-3-[[2-methyl-4-(1-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 45111266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).