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

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).