propan-2-yl (5R)-5-(2-methoxyphenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H25F3N4O4S — CID 98261177

About propan-2-yl (5R)-5-(2-methoxyphenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (5R)-5-(2-methoxyphenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98261177) has the molecular formula C26H25F3N4O4S and a molecular weight of 546.57 g/mol. Its IUPAC name is propan-2-yl (5R)-5-(2-methoxyphenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (5R)-5-(2-methoxyphenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98261177
• Molecular Formula: C26H25F3N4O4S
• Molecular Weight: 546.57 g/mol
• Exact Mass: 546.15
• IUPAC Name: propan-2-yl (5R)-5-(2-methoxyphenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1ccccc1[C@@H]1C(C(=O)OC(C)C)=C(C(F)(F)F)N=C2SC=C(CC(=O)NCc3ccncc3)N21
• InChI: InChI=1S/C26H25F3N4O4S/c1-15(2)37-24(35)21-22(18-6-4-5-7-19(18)36-3)33-17(14-38-25(33)32-23(21)26(27,28)29)12-20(34)31-13-16-8-10-30-11-9-16/h4-11,14-15,22H,12-13H2,1-3H3,(H,31,34)/t22-/m1/s1
• InChIKey: GONAXICYIMKJOJ-JOCHJYFZSA-N
• XLogP: 4.87
• TPSA: 93.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.57
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (5R)-5-(2-methoxyphenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (5R)-5-(2-methoxyphenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98261177) is propan-2-yl (5R)-5-(2-methoxyphenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl (5R)-5-(2-methoxyphenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (5R)-5-(2-methoxyphenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1ccccc1[C@@H]1C(C(=O)OC(C)C)=C(C(F)(F)F)N=C2SC=C(CC(=O)NCc3ccncc3)N21.

What is the InChIKey of propan-2-yl (5R)-5-(2-methoxyphenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is GONAXICYIMKJOJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H25F3N4O4S/c1-15(2)37-24(35)21-22(18-6-4-5-7-19(18)36-3)33-17(14-38-25(33)32-23(21)26(27,28)29)12-20(34)31-13-16-8-10-30-11-9-16/h4-11,14-15,22H,12-13H2,1-3H3,(H,31,34)/t22-/m1/s1.

What are the key properties of propan-2-yl (5R)-5-(2-methoxyphenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl (5R)-5-(2-methoxyphenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 546.57 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (5R)-5-(2-methoxyphenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98261177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).