4-[[[2-chloro-5-(3,3-dimethylbut-1-ynyl)-3-[(6-methyl-3-pyridinyl)methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

C25H31ClN4O3 — CID 134475406

About 4-[[[2-chloro-5-(3,3-dimethylbut-1-ynyl)-3-[(6-methyl-3-pyridinyl)methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[2-chloro-5-(3,3-dimethylbut-1-ynyl)-3-[(6-methyl-3-pyridinyl)methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 134475406) has the molecular formula C25H31ClN4O3 and a molecular weight of 471.00 g/mol. Its IUPAC name is 4-[[[2-chloro-5-(3,3-dimethylbut-1-ynyl)-3-[(6-methyl-3-pyridinyl)methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[[2-chloro-5-(3,3-dimethylbut-1-ynyl)-3-[(6-methyl-3-pyridinyl)methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 134475406
• Molecular Formula: C25H31ClN4O3
• Molecular Weight: 471.00 g/mol
• Exact Mass: 470.21
• IUPAC Name: 4-[[[2-chloro-5-(3,3-dimethylbut-1-ynyl)-3-[(6-methyl-3-pyridinyl)methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
• SMILES: Cc1ccc(Cn2c(Cl)nc(C#CC(C)(C)C)c2C(=O)NCC2CCC(C(=O)O)CC2)cn1
• InChI: InChI=1S/C25H31ClN4O3/c1-16-5-6-18(14-27-16)15-30-21(20(29-24(30)26)11-12-25(2,3)4)22(31)28-13-17-7-9-19(10-8-17)23(32)33/h5-6,14,17,19H,7-10,13,15H2,1-4H3,(H,28,31)(H,32,33)
• InChIKey: QYFMYLVIYVBTCK-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 97.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.00
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-chloro-5-(3,3-dimethylbut-1-ynyl)-3-[(6-methyl-3-pyridinyl)methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[[2-chloro-5-(3,3-dimethylbut-1-ynyl)-3-[(6-methyl-3-pyridinyl)methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 134475406) is 4-[[[2-chloro-5-(3,3-dimethylbut-1-ynyl)-3-[(6-methyl-3-pyridinyl)methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[[2-chloro-5-(3,3-dimethylbut-1-ynyl)-3-[(6-methyl-3-pyridinyl)methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[[2-chloro-5-(3,3-dimethylbut-1-ynyl)-3-[(6-methyl-3-pyridinyl)methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is Cc1ccc(Cn2c(Cl)nc(C#CC(C)(C)C)c2C(=O)NCC2CCC(C(=O)O)CC2)cn1.

What is the InChIKey of 4-[[[2-chloro-5-(3,3-dimethylbut-1-ynyl)-3-[(6-methyl-3-pyridinyl)methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?

The InChIKey is QYFMYLVIYVBTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O3/c1-16-5-6-18(14-27-16)15-30-21(20(29-24(30)26)11-12-25(2,3)4)22(31)28-13-17-7-9-19(10-8-17)23(32)33/h5-6,14,17,19H,7-10,13,15H2,1-4H3,(H,28,31)(H,32,33).

What are the key properties of 4-[[[2-chloro-5-(3,3-dimethylbut-1-ynyl)-3-[(6-methyl-3-pyridinyl)methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?

4-[[[2-chloro-5-(3,3-dimethylbut-1-ynyl)-3-[(6-methyl-3-pyridinyl)methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 471.00 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-chloro-5-(3,3-dimethylbut-1-ynyl)-3-[(6-methyl-3-pyridinyl)methyl]imidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 134475406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).