2-[1-[(6-acetamido-5-hydroxypyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

C19H15ClF3N7O4S — CID 129091125

About 2-[1-[(6-acetamido-5-hydroxypyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

2-[1-[(6-acetamido-5-hydroxypyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (PubChem CID 129091125) has the molecular formula C19H15ClF3N7O4S and a molecular weight of 529.89 g/mol. Its IUPAC name is 2-[1-[(6-acetamido-5-hydroxypyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[1-[(6-acetamido-5-hydroxypyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 129091125
• Molecular Formula: C19H15ClF3N7O4S
• Molecular Weight: 529.89 g/mol
• Exact Mass: 529.05
• IUPAC Name: 2-[1-[(6-acetamido-5-hydroxypyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
• SMILES: CC(=O)Nc1ncnc(C(=O)NC(C)c2ncc(C(=O)Nc3cc(C(F)(F)F)c(Cl)cn3)s2)c1O
• InChI: InChI=1S/C19H15ClF3N7O4S/c1-7(28-17(34)13-14(32)15(27-6-26-13)29-8(2)31)18-25-5-11(35-18)16(33)30-12-3-9(19(21,22)23)10(20)4-24-12/h3-7,32H,1-2H3,(H,28,34)(H,24,30,33)(H,26,27,29,31)
• InChIKey: HNCQLPIQXBMQGQ-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 159.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.89
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6-acetamido-5-hydroxypyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[1-[(6-acetamido-5-hydroxypyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (CID 129091125) is 2-[1-[(6-acetamido-5-hydroxypyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[1-[(6-acetamido-5-hydroxypyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[1-[(6-acetamido-5-hydroxypyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is CC(=O)Nc1ncnc(C(=O)NC(C)c2ncc(C(=O)Nc3cc(C(F)(F)F)c(Cl)cn3)s2)c1O.

What is the InChIKey of 2-[1-[(6-acetamido-5-hydroxypyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?

The InChIKey is HNCQLPIQXBMQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N7O4S/c1-7(28-17(34)13-14(32)15(27-6-26-13)29-8(2)31)18-25-5-11(35-18)16(33)30-12-3-9(19(21,22)23)10(20)4-24-12/h3-7,32H,1-2H3,(H,28,34)(H,24,30,33)(H,26,27,29,31).

What are the key properties of 2-[1-[(6-acetamido-5-hydroxypyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?

2-[1-[(6-acetamido-5-hydroxypyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide has a molecular weight of 529.89 g/mol, XLogP of 3.41, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(6-acetamido-5-hydroxypyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 129091125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).