5-(3,3-dimethylbut-1-ynyl)-3-[1-(2-fluoroethyl)-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylic acid

C25H34FNO2S — CID 88544608

About 5-(3,3-dimethylbut-1-ynyl)-3-[1-(2-fluoroethyl)-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylic acid

5-(3,3-dimethylbut-1-ynyl)-3-[1-(2-fluoroethyl)-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylic acid (PubChem CID 88544608) has the molecular formula C25H34FNO2S and a molecular weight of 431.62 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[1-(2-fluoroethyl)-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(3,3-dimethylbut-1-ynyl)-3-[1-(2-fluoroethyl)-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylic acid
• PubChem CID: 88544608
• Molecular Formula: C25H34FNO2S
• Molecular Weight: 431.62 g/mol
• Exact Mass: 431.23
• IUPAC Name: 5-(3,3-dimethylbut-1-ynyl)-3-[1-(2-fluoroethyl)-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylic acid
• SMILES: CC1CCC(C2=C(c3cc(C#CC(C)(C)C)sc3C(=O)O)CN(CCF)CC2)CC1
• InChI: InChI=1S/C25H34FNO2S/c1-17-5-7-18(8-6-17)20-10-13-27(14-12-26)16-22(20)21-15-19(9-11-25(2,3)4)30-23(21)24(28)29/h15,17-18H,5-8,10,12-14,16H2,1-4H3,(H,28,29)
• InChIKey: BSOTWTBOZFCSLQ-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.62
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[1-(2-fluoroethyl)-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylic acid?

The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[1-(2-fluoroethyl)-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylic acid (CID 88544608) is 5-(3,3-dimethylbut-1-ynyl)-3-[1-(2-fluoroethyl)-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[1-(2-fluoroethyl)-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[1-(2-fluoroethyl)-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylic acid is CC1CCC(C2=C(c3cc(C#CC(C)(C)C)sc3C(=O)O)CN(CCF)CC2)CC1.

What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[1-(2-fluoroethyl)-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylic acid?

The InChIKey is BSOTWTBOZFCSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FNO2S/c1-17-5-7-18(8-6-17)20-10-13-27(14-12-26)16-22(20)21-15-19(9-11-25(2,3)4)30-23(21)24(28)29/h15,17-18H,5-8,10,12-14,16H2,1-4H3,(H,28,29).

What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[1-(2-fluoroethyl)-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylic acid?

5-(3,3-dimethylbut-1-ynyl)-3-[1-(2-fluoroethyl)-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylic acid has a molecular weight of 431.62 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,3-dimethylbut-1-ynyl)-3-[1-(2-fluoroethyl)-4-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-5-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 88544608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).