2-[4-(3-bromo-2-pyridinyl)butyl]-6-methylpyridine-4-carboxylic acid;2-[4-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-1,2,4-triazol-3-yl]butyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-methyl-6-[3-[1-[(E)-3-phenylprop-2-enyl]imidazol-2-yl]propyl]pyridine-4-carboxylic acid
C60H64BrF2N9O7 — CID 159420977
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[4-(3-bromo-2-pyridinyl)butyl]-6-methylpyridine-4-carboxylic acid;2-[4-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-1,2,4-triazol-3-yl]butyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-methyl-6-[3-[1-[(E)-3-phenylprop-2-enyl]imidazol-2-yl]propyl]pyridine-4-carboxylic acid
SMILESCC(F)(F)c1ccc(Cn2cnnc2CCCCc2cc(C(=O)O)cc(CO)n2)cc1.Cc1cc(C(=O)O)cc(CCCCc2ncccc2Br)n1.Cc1cc(C(=O)O)cc(CCCc2nccn2C/C=C/c2ccccc2)n1
InChIInChI=1S/C22H24F2N4O3.C22H23N3O2.C16H17BrN2O2/c1-22(23,24)17-8-6-15(7-9-17)12-28-14-25-27-20(28)5-3-2-4-18-10-16(21(30)31)11-19(13-29)26-18;1-17-15-19(22(26)27)16-20(24-17)10-5-11-21-23-12-14-25(21)13-6-9-18-7-3-2-4-8-18;1-11-9-12(16(20)21)10-13(19-11)5-2-3-7-15-14(17)6-4-8-18-15/h6-11,14,29H,2-5,12-13H2,1H3,(H,30,31);2-4,6-9,12,14-16H,5,10-11,13H2,1H3,(H,26,27);4,6,8-10H,2-3,5,7H2,1H3,(H,20,21)/b;9-6+;
InChIKeyLPTLASQCJFAGTG-YJXWIHHLSA-N
MW1141.13 g/mol
LogP11.57
Rot. Bonds24
About 2-[4-(3-bromo-2-pyridinyl)butyl]-6-methylpyridine-4-carboxylic acid;2-[4-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-1,2,4-triazol-3-yl]butyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-methyl-6-[3-[1-[(E)-3-phenylprop-2-enyl]imidazol-2-yl]propyl]pyridine-4-carboxylic acid
2-[4-(3-bromo-2-pyridinyl)butyl]-6-methylpyridine-4-carboxylic acid;2-[4-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-1,2,4-triazol-3-yl]butyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-methyl-6-[3-[1-[(E)-3-phenylprop-2-enyl]imidazol-2-yl]propyl]pyridine-4-carboxylic acid (PubChem CID 159420977) has the molecular formula C60H64BrF2N9O7 and a molecular weight of 1141.13 g/mol. Its IUPAC name is 2-[4-(3-bromo-2-pyridinyl)butyl]-6-methylpyridine-4-carboxylic acid;2-[4-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-1,2,4-triazol-3-yl]butyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-methyl-6-[3-[1-[(E)-3-phenylprop-2-enyl]imidazol-2-yl]propyl]pyridine-4-carboxylic acid.
Molecular Properties
| Compound Name | 2-[4-(3-bromo-2-pyridinyl)butyl]-6-methylpyridine-4-carboxylic acid;2-[4-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-1,2,4-triazol-3-yl]butyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-methyl-6-[3-[1-[(E)-3-phenylprop-2-enyl]imidazol-2-yl]propyl]pyridine-4-carboxylic acid |
|---|---|
| PubChem CID | 159420977 |
| Molecular Formula | C60H64BrF2N9O7 |
| Molecular Weight | 1141.13 g/mol |
| Exact Mass | 1139.41 |
| IUPAC Name | 2-[4-(3-bromo-2-pyridinyl)butyl]-6-methylpyridine-4-carboxylic acid;2-[4-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-1,2,4-triazol-3-yl]butyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-methyl-6-[3-[1-[(E)-3-phenylprop-2-enyl]imidazol-2-yl]propyl]pyridine-4-carboxylic acid |
| SMILES | CC(F)(F)c1ccc(Cn2cnnc2CCCCc2cc(C(=O)O)cc(CO)n2)cc1.Cc1cc(C(=O)O)cc(CCCCc2ncccc2Br)n1.Cc1cc(C(=O)O)cc(CCCc2nccn2C/C=C/c2ccccc2)n1 |
| InChI | InChI=1S/C22H24F2N4O3.C22H23N3O2.C16H17BrN2O2/c1-22(23,24)17-8-6-15(7-9-17)12-28-14-25-27-20(28)5-3-2-4-18-10-16(21(30)31)11-19(13-29)26-18;1-17-15-19(22(26)27)16-20(24-17)10-5-11-21-23-12-14-25(21)13-6-9-18-7-3-2-4-8-18;1-11-9-12(16(20)21)10-13(19-11)5-2-3-7-15-14(17)6-4-8-18-15/h6-11,14,29H,2-5,12-13H2,1H3,(H,30,31);2-4,6-9,12,14-16H,5,10-11,13H2,1H3,(H,26,27);4,6,8-10H,2-3,5,7H2,1H3,(H,20,21)/b;9-6+; |
| InChIKey | LPTLASQCJFAGTG-YJXWIHHLSA-N |
| XLogP | 11.57 |
| TPSA | 232.22 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 79 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1141.13 |
| LogP ≤ 5 | 11.57 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[4-(3-bromo-2-pyridinyl)butyl]-6-methylpyridine-4-carboxylic acid;2-[4-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-1,2,4-triazol-3-yl]butyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-methyl-6-[3-[1-[(E)-3-phenylprop-2-enyl]imidazol-2-yl]propyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[4-(3-bromo-2-pyridinyl)butyl]-6-methylpyridine-4-carboxylic acid;2-[4-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-1,2,4-triazol-3-yl]butyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-methyl-6-[3-[1-[(E)-3-phenylprop-2-enyl]imidazol-2-yl]propyl]pyridine-4-carboxylic acid (CID 159420977) is 2-[4-(3-bromo-2-pyridinyl)butyl]-6-methylpyridine-4-carboxylic acid;2-[4-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-1,2,4-triazol-3-yl]butyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-methyl-6-[3-[1-[(E)-3-phenylprop-2-enyl]imidazol-2-yl]propyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[4-(3-bromo-2-pyridinyl)butyl]-6-methylpyridine-4-carboxylic acid;2-[4-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-1,2,4-triazol-3-yl]butyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-methyl-6-[3-[1-[(E)-3-phenylprop-2-enyl]imidazol-2-yl]propyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[4-(3-bromo-2-pyridinyl)butyl]-6-methylpyridine-4-carboxylic acid;2-[4-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-1,2,4-triazol-3-yl]butyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-methyl-6-[3-[1-[(E)-3-phenylprop-2-enyl]imidazol-2-yl]propyl]pyridine-4-carboxylic acid is CC(F)(F)c1ccc(Cn2cnnc2CCCCc2cc(C(=O)O)cc(CO)n2)cc1.Cc1cc(C(=O)O)cc(CCCCc2ncccc2Br)n1.Cc1cc(C(=O)O)cc(CCCc2nccn2C/C=C/c2ccccc2)n1.
What is the InChIKey of 2-[4-(3-bromo-2-pyridinyl)butyl]-6-methylpyridine-4-carboxylic acid;2-[4-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-1,2,4-triazol-3-yl]butyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-methyl-6-[3-[1-[(E)-3-phenylprop-2-enyl]imidazol-2-yl]propyl]pyridine-4-carboxylic acid?
The InChIKey is LPTLASQCJFAGTG-YJXWIHHLSA-N. The full InChI is InChI=1S/C22H24F2N4O3.C22H23N3O2.C16H17BrN2O2/c1-22(23,24)17-8-6-15(7-9-17)12-28-14-25-27-20(28)5-3-2-4-18-10-16(21(30)31)11-19(13-29)26-18;1-17-15-19(22(26)27)16-20(24-17)10-5-11-21-23-12-14-25(21)13-6-9-18-7-3-2-4-8-18;1-11-9-12(16(20)21)10-13(19-11)5-2-3-7-15-14(17)6-4-8-18-15/h6-11,14,29H,2-5,12-13H2,1H3,(H,30,31);2-4,6-9,12,14-16H,5,10-11,13H2,1H3,(H,26,27);4,6,8-10H,2-3,5,7H2,1H3,(H,20,21)/b;9-6+;.
What are the key properties of 2-[4-(3-bromo-2-pyridinyl)butyl]-6-methylpyridine-4-carboxylic acid;2-[4-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-1,2,4-triazol-3-yl]butyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-methyl-6-[3-[1-[(E)-3-phenylprop-2-enyl]imidazol-2-yl]propyl]pyridine-4-carboxylic acid?
2-[4-(3-bromo-2-pyridinyl)butyl]-6-methylpyridine-4-carboxylic acid;2-[4-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-1,2,4-triazol-3-yl]butyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-methyl-6-[3-[1-[(E)-3-phenylprop-2-enyl]imidazol-2-yl]propyl]pyridine-4-carboxylic acid has a molecular weight of 1141.13 g/mol, XLogP of 11.57, 24 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromo-2-pyridinyl)butyl]-6-methylpyridine-4-carboxylic acid;2-[4-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-1,2,4-triazol-3-yl]butyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-methyl-6-[3-[1-[(E)-3-phenylprop-2-enyl]imidazol-2-yl]propyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 159420977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159420977 — identifiers, structure, computed properties (public domain)
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