2-[2-fluoro-4-[2-[[2-(2-methoxyethoxy)-1,3-thiazol-5-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide

C25H22F4N6O4S — CID 126505062

About 2-[2-fluoro-4-[2-[[2-(2-methoxyethoxy)-1,3-thiazol-5-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide

2-[2-fluoro-4-[2-[[2-(2-methoxyethoxy)-1,3-thiazol-5-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (PubChem CID 126505062) has the molecular formula C25H22F4N6O4S and a molecular weight of 578.55 g/mol. Its IUPAC name is 2-[2-fluoro-4-[2-[[2-(2-methoxyethoxy)-1,3-thiazol-5-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[2-fluoro-4-[2-[[2-(2-methoxyethoxy)-1,3-thiazol-5-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
• PubChem CID: 126505062
• Molecular Formula: C25H22F4N6O4S
• Molecular Weight: 578.55 g/mol
• Exact Mass: 578.14
• IUPAC Name: 2-[2-fluoro-4-[2-[[2-(2-methoxyethoxy)-1,3-thiazol-5-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
• SMILES: COCCOc1ncc(Nc2ncc(-c3ccc(CC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c(F)c3)cn2)s1
• InChI: InChI=1S/C25H22F4N6O4S/c1-37-6-7-38-23-32-13-21(40-23)34-22-30-11-16(12-31-22)14-2-3-15(17(26)8-14)9-20(36)33-19-10-18(39-35-19)24(4-5-24)25(27,28)29/h2-3,8,10-13H,4-7,9H2,1H3,(H,30,31,34)(H,33,35,36)
• InChIKey: QHMAFZWPTRVEDM-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 124.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.55
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[2-[[2-(2-methoxyethoxy)-1,3-thiazol-5-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?

The IUPAC name of 2-[2-fluoro-4-[2-[[2-(2-methoxyethoxy)-1,3-thiazol-5-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (CID 126505062) is 2-[2-fluoro-4-[2-[[2-(2-methoxyethoxy)-1,3-thiazol-5-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide.

What is the SMILES notation for 2-[2-fluoro-4-[2-[[2-(2-methoxyethoxy)-1,3-thiazol-5-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?

The canonical SMILES for 2-[2-fluoro-4-[2-[[2-(2-methoxyethoxy)-1,3-thiazol-5-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is COCCOc1ncc(Nc2ncc(-c3ccc(CC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c(F)c3)cn2)s1.

What is the InChIKey of 2-[2-fluoro-4-[2-[[2-(2-methoxyethoxy)-1,3-thiazol-5-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?

The InChIKey is QHMAFZWPTRVEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N6O4S/c1-37-6-7-38-23-32-13-21(40-23)34-22-30-11-16(12-31-22)14-2-3-15(17(26)8-14)9-20(36)33-19-10-18(39-35-19)24(4-5-24)25(27,28)29/h2-3,8,10-13H,4-7,9H2,1H3,(H,30,31,34)(H,33,35,36).

What are the key properties of 2-[2-fluoro-4-[2-[[2-(2-methoxyethoxy)-1,3-thiazol-5-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?

2-[2-fluoro-4-[2-[[2-(2-methoxyethoxy)-1,3-thiazol-5-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide has a molecular weight of 578.55 g/mol, XLogP of 5.27, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-4-[2-[[2-(2-methoxyethoxy)-1,3-thiazol-5-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is sourced from PubChem (CID 126505062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).