3-[[4-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid

C32H40F2N2O4S — CID 58114015

About 3-[[4-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid

3-[[4-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid (PubChem CID 58114015) has the molecular formula C32H40F2N2O4S and a molecular weight of 586.75 g/mol. Its IUPAC name is 3-[[4-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
• PubChem CID: 58114015
• Molecular Formula: C32H40F2N2O4S
• Molecular Weight: 586.75 g/mol
• Exact Mass: 586.27
• IUPAC Name: 3-[[4-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
• SMILES: CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Oc3ccc(C(C)(F)F)cn3)CC2)CC1
• InChI: InChI=1S/C32H40F2N2O4S/c1-20-6-8-21(9-7-20)29(37)36(26-18-25(16-17-31(2,3)4)41-28(26)30(38)39)23-11-13-24(14-12-23)40-27-15-10-22(19-35-27)32(5,33)34/h10,15,18-21,23-24H,6-9,11-14H2,1-5H3,(H,38,39)
• InChIKey: WXIQSSFZXHAJTH-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.75
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
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 3-[[4-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?

The IUPAC name of 3-[[4-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid (CID 58114015) is 3-[[4-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid.

What is the SMILES notation for 3-[[4-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?

The canonical SMILES for 3-[[4-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(Oc3ccc(C(C)(F)F)cn3)CC2)CC1.

What is the InChIKey of 3-[[4-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?

The InChIKey is WXIQSSFZXHAJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F2N2O4S/c1-20-6-8-21(9-7-20)29(37)36(26-18-25(16-17-31(2,3)4)41-28(26)30(38)39)23-11-13-24(14-12-23)40-27-15-10-22(19-35-27)32(5,33)34/h10,15,18-21,23-24H,6-9,11-14H2,1-5H3,(H,38,39).

What are the key properties of 3-[[4-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?

3-[[4-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid has a molecular weight of 586.75 g/mol, XLogP of 7.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 58114015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).