3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-6-methylidene-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid;6-methylidene-3-[(2-phenylphenyl)methylamino]-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid;6-[(2-propylphenyl)methylamino]imidazo[1,2-a]pyridine-5-carboxylic acid
C59H57F4N7O6 — CID 145416543
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-6-methylidene-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid;6-methylidene-3-[(2-phenylphenyl)methylamino]-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid;6-[(2-propylphenyl)methylamino]imidazo[1,2-a]pyridine-5-carboxylic acid
SMILESC=C1C=CC(NCc2ccc(F)cc2C(F)(F)F)=C(C(=O)O)N1/C=C\C.C=C1C=CC(NCc2ccccc2-c2ccccc2)=C(C(=O)O)N1/C=C\C.CCCc1ccccc1CNc1ccc2nccn2c1C(=O)O
InChIInChI=1S/C23H22N2O2.C18H16F4N2O2.C18H19N3O2/c1-3-15-25-17(2)13-14-21(22(25)23(26)27)24-16-19-11-7-8-12-20(19)18-9-5-4-6-10-18;1-3-8-24-11(2)4-7-15(16(24)17(25)26)23-10-12-5-6-13(19)9-14(12)18(20,21)22;1-2-5-13-6-3-4-7-14(13)12-20-15-8-9-16-19-10-11-21(16)17(15)18(22)23/h3-15,24H,2,16H2,1H3,(H,26,27);3-9,23H,2,10H2,1H3,(H,25,26);3-4,6-11,20H,2,5,12H2,1H3,(H,22,23)/b15-3-;8-3-;
InChIKeyVZDRLPXDJAYMNX-XJOYQFSLSA-N
MW1036.14 g/mol
LogP12.40
Rot. Bonds17
About 3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-6-methylidene-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid;6-methylidene-3-[(2-phenylphenyl)methylamino]-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid;6-[(2-propylphenyl)methylamino]imidazo[1,2-a]pyridine-5-carboxylic acid
3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-6-methylidene-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid;6-methylidene-3-[(2-phenylphenyl)methylamino]-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid;6-[(2-propylphenyl)methylamino]imidazo[1,2-a]pyridine-5-carboxylic acid (PubChem CID 145416543) has the molecular formula C59H57F4N7O6 and a molecular weight of 1036.14 g/mol. Its IUPAC name is 3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-6-methylidene-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid;6-methylidene-3-[(2-phenylphenyl)methylamino]-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid;6-[(2-propylphenyl)methylamino]imidazo[1,2-a]pyridine-5-carboxylic acid.
Molecular Properties
| Compound Name | 3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-6-methylidene-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid;6-methylidene-3-[(2-phenylphenyl)methylamino]-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid;6-[(2-propylphenyl)methylamino]imidazo[1,2-a]pyridine-5-carboxylic acid |
|---|---|
| PubChem CID | 145416543 |
| Molecular Formula | C59H57F4N7O6 |
| Molecular Weight | 1036.14 g/mol |
| Exact Mass | 1035.43 |
| IUPAC Name | 3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-6-methylidene-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid;6-methylidene-3-[(2-phenylphenyl)methylamino]-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid;6-[(2-propylphenyl)methylamino]imidazo[1,2-a]pyridine-5-carboxylic acid |
| SMILES | C=C1C=CC(NCc2ccc(F)cc2C(F)(F)F)=C(C(=O)O)N1/C=C\C.C=C1C=CC(NCc2ccccc2-c2ccccc2)=C(C(=O)O)N1/C=C\C.CCCc1ccccc1CNc1ccc2nccn2c1C(=O)O |
| InChI | InChI=1S/C23H22N2O2.C18H16F4N2O2.C18H19N3O2/c1-3-15-25-17(2)13-14-21(22(25)23(26)27)24-16-19-11-7-8-12-20(19)18-9-5-4-6-10-18;1-3-8-24-11(2)4-7-15(16(24)17(25)26)23-10-12-5-6-13(19)9-14(12)18(20,21)22;1-2-5-13-6-3-4-7-14(13)12-20-15-8-9-16-19-10-11-21(16)17(15)18(22)23/h3-15,24H,2,16H2,1H3,(H,26,27);3-9,23H,2,10H2,1H3,(H,25,26);3-4,6-11,20H,2,5,12H2,1H3,(H,22,23)/b15-3-;8-3-; |
| InChIKey | VZDRLPXDJAYMNX-XJOYQFSLSA-N |
| XLogP | 12.40 |
| TPSA | 171.77 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 76 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1036.14 |
| LogP ≤ 5 | 12.40 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 10 |
Frequently Asked Questions
What is the IUPAC name of 3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-6-methylidene-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid;6-methylidene-3-[(2-phenylphenyl)methylamino]-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid;6-[(2-propylphenyl)methylamino]imidazo[1,2-a]pyridine-5-carboxylic acid?
The IUPAC name of 3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-6-methylidene-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid;6-methylidene-3-[(2-phenylphenyl)methylamino]-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid;6-[(2-propylphenyl)methylamino]imidazo[1,2-a]pyridine-5-carboxylic acid (CID 145416543) is 3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-6-methylidene-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid;6-methylidene-3-[(2-phenylphenyl)methylamino]-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid;6-[(2-propylphenyl)methylamino]imidazo[1,2-a]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-6-methylidene-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid;6-methylidene-3-[(2-phenylphenyl)methylamino]-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid;6-[(2-propylphenyl)methylamino]imidazo[1,2-a]pyridine-5-carboxylic acid?
The canonical SMILES for 3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-6-methylidene-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid;6-methylidene-3-[(2-phenylphenyl)methylamino]-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid;6-[(2-propylphenyl)methylamino]imidazo[1,2-a]pyridine-5-carboxylic acid is C=C1C=CC(NCc2ccc(F)cc2C(F)(F)F)=C(C(=O)O)N1/C=C\C.C=C1C=CC(NCc2ccccc2-c2ccccc2)=C(C(=O)O)N1/C=C\C.CCCc1ccccc1CNc1ccc2nccn2c1C(=O)O.
What is the InChIKey of 3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-6-methylidene-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid;6-methylidene-3-[(2-phenylphenyl)methylamino]-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid;6-[(2-propylphenyl)methylamino]imidazo[1,2-a]pyridine-5-carboxylic acid?
The InChIKey is VZDRLPXDJAYMNX-XJOYQFSLSA-N. The full InChI is InChI=1S/C23H22N2O2.C18H16F4N2O2.C18H19N3O2/c1-3-15-25-17(2)13-14-21(22(25)23(26)27)24-16-19-11-7-8-12-20(19)18-9-5-4-6-10-18;1-3-8-24-11(2)4-7-15(16(24)17(25)26)23-10-12-5-6-13(19)9-14(12)18(20,21)22;1-2-5-13-6-3-4-7-14(13)12-20-15-8-9-16-19-10-11-21(16)17(15)18(22)23/h3-15,24H,2,16H2,1H3,(H,26,27);3-9,23H,2,10H2,1H3,(H,25,26);3-4,6-11,20H,2,5,12H2,1H3,(H,22,23)/b15-3-;8-3-;.
What are the key properties of 3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-6-methylidene-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid;6-methylidene-3-[(2-phenylphenyl)methylamino]-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid;6-[(2-propylphenyl)methylamino]imidazo[1,2-a]pyridine-5-carboxylic acid?
3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-6-methylidene-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid;6-methylidene-3-[(2-phenylphenyl)methylamino]-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid;6-[(2-propylphenyl)methylamino]imidazo[1,2-a]pyridine-5-carboxylic acid has a molecular weight of 1036.14 g/mol, XLogP of 12.40, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-6-methylidene-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid;6-methylidene-3-[(2-phenylphenyl)methylamino]-1-[(Z)-prop-1-enyl]pyridine-2-carboxylic acid;6-[(2-propylphenyl)methylamino]imidazo[1,2-a]pyridine-5-carboxylic acid is sourced from PubChem (CID 145416543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 145416543 — identifiers, structure, computed properties (public domain)
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