2-(6-bromo-3-pyridinyl)-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol

C22H17BrF3N5OS — CID 87324107

About 2-(6-bromo-3-pyridinyl)-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol

2-(6-bromo-3-pyridinyl)-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol (PubChem CID 87324107) has the molecular formula C22H17BrF3N5OS and a molecular weight of 536.38 g/mol. Its IUPAC name is 2-(6-bromo-3-pyridinyl)-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-(6-bromo-3-pyridinyl)-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol
• PubChem CID: 87324107
• Molecular Formula: C22H17BrF3N5OS
• Molecular Weight: 536.38 g/mol
• Exact Mass: 535.03
• IUPAC Name: 2-(6-bromo-3-pyridinyl)-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C(CO)c3ccc(Br)nc3)s2)c1
• InChI: InChI=1S/C22H17BrF3N5OS/c1-12-6-14(8-15(7-12)30-21-27-5-4-18(31-21)22(24,25)26)17-10-29-20(33-17)16(11-32)13-2-3-19(23)28-9-13/h2-10,16,32H,11H2,1H3,(H,27,30,31)
• InChIKey: VOTIFUPITGCRQM-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 83.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.38
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-3-pyridinyl)-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol?

The IUPAC name of 2-(6-bromo-3-pyridinyl)-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol (CID 87324107) is 2-(6-bromo-3-pyridinyl)-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol.

What is the SMILES notation for 2-(6-bromo-3-pyridinyl)-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol?

The canonical SMILES for 2-(6-bromo-3-pyridinyl)-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C(CO)c3ccc(Br)nc3)s2)c1.

What is the InChIKey of 2-(6-bromo-3-pyridinyl)-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol?

The InChIKey is VOTIFUPITGCRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrF3N5OS/c1-12-6-14(8-15(7-12)30-21-27-5-4-18(31-21)22(24,25)26)17-10-29-20(33-17)16(11-32)13-2-3-19(23)28-9-13/h2-10,16,32H,11H2,1H3,(H,27,30,31).

What are the key properties of 2-(6-bromo-3-pyridinyl)-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol?

2-(6-bromo-3-pyridinyl)-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol has a molecular weight of 536.38 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-bromo-3-pyridinyl)-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol is sourced from PubChem (CID 87324107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).