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

C25H23F3N4O3S2 — CID 25160077

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

3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylic acid (PubChem CID 25160077) has the molecular formula C25H23F3N4O3S2 and a molecular weight of 548.61 g/mol. Its IUPAC name is 3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylic acid
• PubChem CID: 25160077
• Molecular Formula: C25H23F3N4O3S2
• Molecular Weight: 548.61 g/mol
• Exact Mass: 548.12
• IUPAC Name: 3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylic acid
• SMILES: CC1CCC(C(=O)N(CC(F)(F)F)c2cc(-c3ccc(-c4cc5ncccn5n4)s3)sc2C(=O)O)CC1
• InChI: InChI=1S/C25H23F3N4O3S2/c1-14-3-5-15(6-4-14)23(33)31(13-25(26,27)28)17-12-20(37-22(17)24(34)35)19-8-7-18(36-19)16-11-21-29-9-2-10-32(21)30-16/h2,7-12,14-15H,3-6,13H2,1H3,(H,34,35)
• InChIKey: YJZCEPKEEKGXQT-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 87.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.61
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylic acid (CID 25160077) is 3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylic acid.

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

The canonical SMILES for 3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylic acid is CC1CCC(C(=O)N(CC(F)(F)F)c2cc(-c3ccc(-c4cc5ncccn5n4)s3)sc2C(=O)O)CC1.

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

The InChIKey is YJZCEPKEEKGXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O3S2/c1-14-3-5-15(6-4-14)23(33)31(13-25(26,27)28)17-12-20(37-22(17)24(34)35)19-8-7-18(36-19)16-11-21-29-9-2-10-32(21)30-16/h2,7-12,14-15H,3-6,13H2,1H3,(H,34,35).

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

3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylic acid has a molecular weight of 548.61 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 25160077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).