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

C27H28F3N5O3S — CID 25110609

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

azane;3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid (PubChem CID 25110609) has the molecular formula C27H28F3N5O3S and a molecular weight of 559.61 g/mol. Its IUPAC name is azane;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: azane;3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
• PubChem CID: 25110609
• Molecular Formula: C27H28F3N5O3S
• Molecular Weight: 559.61 g/mol
• Exact Mass: 559.19
• IUPAC Name: azane;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.N
• InChI: InChI=1S/C27H25F3N4O3S.H3N/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);1H3
• InChIKey: YGJPIZLPIWYVOY-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 122.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.61
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of azane;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 azane;3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid (CID 25110609) is azane;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 azane;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 azane;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.N.

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

The InChIKey is YGJPIZLPIWYVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O3S.H3N/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);1H3.

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

azane;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 559.61 g/mol, XLogP of 6.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for azane;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 25110609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).