3-[cyclohexanecarbonyl-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid

C28H30F3N3O4S — CID 70805016

About 3-[cyclohexanecarbonyl-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid

3-[cyclohexanecarbonyl-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid (PubChem CID 70805016) has the molecular formula C28H30F3N3O4S and a molecular weight of 561.63 g/mol. Its IUPAC name is 3-[cyclohexanecarbonyl-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[cyclohexanecarbonyl-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid
• PubChem CID: 70805016
• Molecular Formula: C28H30F3N3O4S
• Molecular Weight: 561.63 g/mol
• Exact Mass: 561.19
• IUPAC Name: 3-[cyclohexanecarbonyl-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid
• SMILES: O=C(O)c1sc(C#CC2(C(F)(F)F)CC2)cc1N(C(=O)C1CCCCC1)C1CCC(Oc2ccncn2)CC1
• InChI: InChI=1S/C28H30F3N3O4S/c29-28(30,31)27(13-14-27)12-10-21-16-22(24(39-21)26(36)37)34(25(35)18-4-2-1-3-5-18)19-6-8-20(9-7-19)38-23-11-15-32-17-33-23/h11,15-20H,1-9,13-14H2,(H,36,37)
• InChIKey: QZGANNHYLXICQJ-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.63
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[cyclohexanecarbonyl-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid?

The IUPAC name of 3-[cyclohexanecarbonyl-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid (CID 70805016) is 3-[cyclohexanecarbonyl-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 3-[cyclohexanecarbonyl-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid?

The canonical SMILES for 3-[cyclohexanecarbonyl-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid is O=C(O)c1sc(C#CC2(C(F)(F)F)CC2)cc1N(C(=O)C1CCCCC1)C1CCC(Oc2ccncn2)CC1.

What is the InChIKey of 3-[cyclohexanecarbonyl-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid?

The InChIKey is QZGANNHYLXICQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O4S/c29-28(30,31)27(13-14-27)12-10-21-16-22(24(39-21)26(36)37)34(25(35)18-4-2-1-3-5-18)19-6-8-20(9-7-19)38-23-11-15-32-17-33-23/h11,15-20H,1-9,13-14H2,(H,36,37).

What are the key properties of 3-[cyclohexanecarbonyl-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid?

3-[cyclohexanecarbonyl-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid has a molecular weight of 561.63 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[cyclohexanecarbonyl-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 70805016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).