[1-[5-[4-cyclopropyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl] cyclohexanecarboxylate

C26H27F3N4O3S — CID 123444678

About [1-[5-[4-cyclopropyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl] cyclohexanecarboxylate

[1-[5-[4-cyclopropyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl] cyclohexanecarboxylate (PubChem CID 123444678) has the molecular formula C26H27F3N4O3S and a molecular weight of 532.59 g/mol. Its IUPAC name is [1-[5-[4-cyclopropyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl] cyclohexanecarboxylate.

Molecular Properties

• Compound Name: [1-[5-[4-cyclopropyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl] cyclohexanecarboxylate
• PubChem CID: 123444678
• Molecular Formula: C26H27F3N4O3S
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.18
• IUPAC Name: [1-[5-[4-cyclopropyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl] cyclohexanecarboxylate
• SMILES: CC(O)(OC(=O)C1CCCCC1)c1ncc(-c2cc(C3CC3)cc(Nc3cc(C(F)(F)F)ccn3)n2)s1
• InChI: InChI=1S/C26H27F3N4O3S/c1-25(35,36-23(34)16-5-3-2-4-6-16)24-31-14-20(37-24)19-11-17(15-7-8-15)12-22(32-19)33-21-13-18(9-10-30-21)26(27,28)29/h9-16,35H,2-8H2,1H3,(H,30,32,33)
• InChIKey: PPRBNWABDSRZTC-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 97.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[5-[4-cyclopropyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl] cyclohexanecarboxylate?

The IUPAC name of [1-[5-[4-cyclopropyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl] cyclohexanecarboxylate (CID 123444678) is [1-[5-[4-cyclopropyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl] cyclohexanecarboxylate.

What is the SMILES notation for [1-[5-[4-cyclopropyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl] cyclohexanecarboxylate?

The canonical SMILES for [1-[5-[4-cyclopropyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl] cyclohexanecarboxylate is CC(O)(OC(=O)C1CCCCC1)c1ncc(-c2cc(C3CC3)cc(Nc3cc(C(F)(F)F)ccn3)n2)s1.

What is the InChIKey of [1-[5-[4-cyclopropyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl] cyclohexanecarboxylate?

The InChIKey is PPRBNWABDSRZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O3S/c1-25(35,36-23(34)16-5-3-2-4-6-16)24-31-14-20(37-24)19-11-17(15-7-8-15)12-22(32-19)33-21-13-18(9-10-30-21)26(27,28)29/h9-16,35H,2-8H2,1H3,(H,30,32,33).

What are the key properties of [1-[5-[4-cyclopropyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl] cyclohexanecarboxylate?

[1-[5-[4-cyclopropyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl] cyclohexanecarboxylate has a molecular weight of 532.59 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-[4-cyclopropyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-1-hydroxyethyl] cyclohexanecarboxylate is sourced from PubChem (CID 123444678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).