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

C26H25F3N4O3S2 — CID 69176997

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

methyl 3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylate (PubChem CID 69176997) has the molecular formula C26H25F3N4O3S2 and a molecular weight of 562.64 g/mol. Its IUPAC name is methyl 3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylate
• PubChem CID: 69176997
• Molecular Formula: C26H25F3N4O3S2
• Molecular Weight: 562.64 g/mol
• Exact Mass: 562.13
• IUPAC Name: methyl 3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylate
• SMILES: COC(=O)c1sc(-c2ccc(-c3cc4ncccn4n3)s2)cc1N(CC(F)(F)F)C(=O)C1CCC(C)CC1
• InChI: InChI=1S/C26H25F3N4O3S2/c1-15-4-6-16(7-5-15)24(34)32(14-26(27,28)29)18-13-21(38-23(18)25(35)36-2)20-9-8-19(37-20)17-12-22-30-10-3-11-33(22)31-17/h3,8-13,15-16H,4-7,14H2,1-2H3
• InChIKey: FMBMUNSUYGVTRH-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 76.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.64
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylate (CID 69176997) is methyl 3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylate.

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

The canonical SMILES for methyl 3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylate is COC(=O)c1sc(-c2ccc(-c3cc4ncccn4n3)s2)cc1N(CC(F)(F)F)C(=O)C1CCC(C)CC1.

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

The InChIKey is FMBMUNSUYGVTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O3S2/c1-15-4-6-16(7-5-15)24(34)32(14-26(27,28)29)18-13-21(38-23(18)25(35)36-2)20-9-8-19(37-20)17-12-22-30-10-3-11-33(22)31-17/h3,8-13,15-16H,4-7,14H2,1-2H3.

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

methyl 3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylate has a molecular weight of 562.64 g/mol, XLogP of 6.69, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-(5-pyrazolo[1,5-a]pyrimidin-2-ylthiophen-2-yl)thiophene-2-carboxylate is sourced from PubChem (CID 69176997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).