About [4-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone
[4-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone (PubChem CID 126748073) has the molecular formula C26H26F3N5O
and a molecular weight of 481.52 g/mol. Its IUPAC name is [4-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone.
Molecular Properties
| Compound Name | [4-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone |
|---|
| PubChem CID | 126748073 |
|---|
| Molecular Formula | C26H26F3N5O |
|---|
| Molecular Weight | 481.52 g/mol |
|---|
| Exact Mass | 481.21 |
|---|
| IUPAC Name | [4-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone |
|---|
| SMILES | Cc1cccnc1-c1c(C)ccnc1C(=O)N1CC2CCC1C(Nc1ccc(C(F)(F)F)cn1)C2 |
|---|
| InChI | InChI=1S/C26H26F3N5O/c1-15-9-11-31-24(22(15)23-16(2)4-3-10-30-23)25(35)34-14-17-5-7-20(34)19(12-17)33-21-8-6-18(13-32-21)26(27,28)29/h3-4,6,8-11,13,17,19-20H,5,7,12,14H2,1-2H3,(H,32,33) |
|---|
| InChIKey | VKYAWSJPJBUKKZ-UHFFFAOYSA-N |
|---|
| XLogP | 5.28 |
|---|
| TPSA | 71.01 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 481.52 |
| LogP ≤ 5 | 5.28 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze [4-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone 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 [4-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The IUPAC name of [4-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone (CID 126748073) is [4-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone.
What is the SMILES notation for [4-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The canonical SMILES for [4-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone is Cc1cccnc1-c1c(C)ccnc1C(=O)N1CC2CCC1C(Nc1ccc(C(F)(F)F)cn1)C2.
What is the InChIKey of [4-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The InChIKey is VKYAWSJPJBUKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O/c1-15-9-11-31-24(22(15)23-16(2)4-3-10-30-23)25(35)34-14-17-5-7-20(34)19(12-17)33-21-8-6-18(13-32-21)26(27,28)29/h3-4,6,8-11,13,17,19-20H,5,7,12,14H2,1-2H3,(H,32,33).
What are the key properties of [4-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
[4-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone has a molecular weight of 481.52 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-(3-methyl-2-pyridinyl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone is sourced from PubChem (CID 126748073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).