3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid

C27H25F3N4O3S — CID 25110610

About 3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid

3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid (PubChem CID 25110610) has the molecular formula C27H25F3N4O3S and a molecular weight of 542.58 g/mol. Its IUPAC name is 3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
• PubChem CID: 25110610
• Molecular Formula: C27H25F3N4O3S
• Molecular Weight: 542.58 g/mol
• Exact Mass: 542.16
• IUPAC Name: 3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
• SMILES: CC1CCC(C(=O)N(CC(F)(F)F)c2cc(-c3ccc(-c4cc5ncccn5n4)cc3)sc2C(=O)O)CC1
• InChI: InChI=1S/C27H25F3N4O3S/c1-16-3-5-19(6-4-16)25(35)33(15-27(28,29)30)21-14-22(38-24(21)26(36)37)18-9-7-17(8-10-18)20-13-23-31-11-2-12-34(23)32-20/h2,7-14,16,19H,3-6,15H2,1H3,(H,36,37)
• InChIKey: NHYSRDHKMBDGKJ-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 87.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.58
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?

The IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid (CID 25110610) is 3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid.

What is the SMILES notation for 3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?

The canonical SMILES for 3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid is CC1CCC(C(=O)N(CC(F)(F)F)c2cc(-c3ccc(-c4cc5ncccn5n4)cc3)sc2C(=O)O)CC1.

What is the InChIKey of 3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?

The InChIKey is NHYSRDHKMBDGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O3S/c1-16-3-5-19(6-4-16)25(35)33(15-27(28,29)30)21-14-22(38-24(21)26(36)37)18-9-7-17(8-10-18)20-13-23-31-11-2-12-34(23)32-20/h2,7-14,16,19H,3-6,15H2,1H3,(H,36,37).

What are the key properties of 3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?

3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid has a molecular weight of 542.58 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 25110610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).