N-[(3-bromophenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;N-[(4-bromophenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;N-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxamide
C51H39Br2F4N9O3 — CID 161411118
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[(3-bromophenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;N-[(4-bromophenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;N-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxamide
SMILESCc1nc2ncccc2cc1C(=O)NCc1ccc(Br)cc1.Cc1nc2ncccc2cc1C(=O)NCc1cccc(Br)c1.O=C(NCc1ccc(F)cc1)c1cc2cccnc2nc1C(F)(F)F
InChIInChI=1S/2C17H14BrN3O.C17H11F4N3O/c1-11-15(9-13-5-3-7-19-16(13)21-11)17(22)20-10-12-4-2-6-14(18)8-12;1-11-15(9-13-3-2-8-19-16(13)21-11)17(22)20-10-12-4-6-14(18)7-5-12;18-12-5-3-10(4-6-12)9-23-16(25)13-8-11-2-1-7-22-15(11)24-14(13)17(19,20)21/h2*2-9H,10H2,1H3,(H,20,22);1-8H,9H2,(H,23,25)
InChIKeyVVMDIUQATVURAW-UHFFFAOYSA-N
MW1061.73 g/mol
LogP10.98
Rot. Bonds9
About N-[(3-bromophenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;N-[(4-bromophenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;N-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxamide
N-[(3-bromophenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;N-[(4-bromophenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;N-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxamide (PubChem CID 161411118) has the molecular formula C51H39Br2F4N9O3 and a molecular weight of 1061.73 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;N-[(4-bromophenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;N-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-[(3-bromophenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;N-[(4-bromophenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;N-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxamide |
|---|---|
| PubChem CID | 161411118 |
| Molecular Formula | C51H39Br2F4N9O3 |
| Molecular Weight | 1061.73 g/mol |
| Exact Mass | 1059.15 |
| IUPAC Name | N-[(3-bromophenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;N-[(4-bromophenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;N-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxamide |
| SMILES | Cc1nc2ncccc2cc1C(=O)NCc1ccc(Br)cc1.Cc1nc2ncccc2cc1C(=O)NCc1cccc(Br)c1.O=C(NCc1ccc(F)cc1)c1cc2cccnc2nc1C(F)(F)F |
| InChI | InChI=1S/2C17H14BrN3O.C17H11F4N3O/c1-11-15(9-13-5-3-7-19-16(13)21-11)17(22)20-10-12-4-2-6-14(18)8-12;1-11-15(9-13-3-2-8-19-16(13)21-11)17(22)20-10-12-4-6-14(18)7-5-12;18-12-5-3-10(4-6-12)9-23-16(25)13-8-11-2-1-7-22-15(11)24-14(13)17(19,20)21/h2*2-9H,10H2,1H3,(H,20,22);1-8H,9H2,(H,23,25) |
| InChIKey | VVMDIUQATVURAW-UHFFFAOYSA-N |
| XLogP | 10.98 |
| TPSA | 164.64 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 69 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1061.73 |
| LogP ≤ 5 | 10.98 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of N-[(3-bromophenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;N-[(4-bromophenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;N-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;N-[(4-bromophenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;N-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxamide (CID 161411118) is N-[(3-bromophenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;N-[(4-bromophenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;N-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;N-[(4-bromophenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;N-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;N-[(4-bromophenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;N-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxamide is Cc1nc2ncccc2cc1C(=O)NCc1ccc(Br)cc1.Cc1nc2ncccc2cc1C(=O)NCc1cccc(Br)c1.O=C(NCc1ccc(F)cc1)c1cc2cccnc2nc1C(F)(F)F.
What is the InChIKey of N-[(3-bromophenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;N-[(4-bromophenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;N-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxamide?
The InChIKey is VVMDIUQATVURAW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H14BrN3O.C17H11F4N3O/c1-11-15(9-13-5-3-7-19-16(13)21-11)17(22)20-10-12-4-2-6-14(18)8-12;1-11-15(9-13-3-2-8-19-16(13)21-11)17(22)20-10-12-4-6-14(18)7-5-12;18-12-5-3-10(4-6-12)9-23-16(25)13-8-11-2-1-7-22-15(11)24-14(13)17(19,20)21/h2*2-9H,10H2,1H3,(H,20,22);1-8H,9H2,(H,23,25).
What are the key properties of N-[(3-bromophenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;N-[(4-bromophenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;N-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxamide?
N-[(3-bromophenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;N-[(4-bromophenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;N-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxamide has a molecular weight of 1061.73 g/mol, XLogP of 10.98, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;N-[(4-bromophenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;N-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 161411118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 161411118 — identifiers, structure, computed properties (public domain)
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