2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;azane;2-[(2S)-4-(6-carbamoylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;bis(carbon dioxide);N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-oxo-4-pyrimidin-4-ylbutan-2-yl]-1,3-thiazole-5-carboxamide;pyrimidine-4-carboxylic acid;hydrochloride

C56H45Cl4F9N18O12S3 — CID 159471706

About 2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;azane;2-[(2S)-4-(6-carbamoylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;bis(carbon dioxide);N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-oxo-4-pyrimidin-4-ylbutan-2-yl]-1,3-thiazole-5-carboxamide;pyrimidine-4-carboxylic acid;hydrochloride

2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;azane;2-[(2S)-4-(6-carbamoylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;bis(carbon dioxide);N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-oxo-4-pyrimidin-4-ylbutan-2-yl]-1,3-thiazole-5-carboxamide;pyrimidine-4-carboxylic acid;hydrochloride (PubChem CID 159471706) has the molecular formula C56H45Cl4F9N18O12S3 and a molecular weight of 1571.08 g/mol. Its IUPAC name is 2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;azane;2-[(2S)-4-(6-carbamoylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;bis(carbon dioxide);N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-oxo-4-pyrimidin-4-ylbutan-2-yl]-1,3-thiazole-5-carboxamide;pyrimidine-4-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;azane;2-[(2S)-4-(6-carbamoylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;bis(carbon dioxide);N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-oxo-4-pyrimidin-4-ylbutan-2-yl]-1,3-thiazole-5-carboxamide;pyrimidine-4-carboxylic acid;hydrochloride
• PubChem CID: 159471706
• Molecular Formula: C56H45Cl4F9N18O12S3
• Molecular Weight: 1571.08 g/mol
• Exact Mass: 1568.12
• IUPAC Name: 2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;azane;2-[(2S)-4-(6-carbamoylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;bis(carbon dioxide);N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-oxo-4-pyrimidin-4-ylbutan-2-yl]-1,3-thiazole-5-carboxamide;pyrimidine-4-carboxylic acid;hydrochloride
• SMILES: C[C@@H](CC(=O)c1cc(C(N)=O)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.C[C@@H](CC(=O)c1ccncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.C[C@@H](N)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.Cl.N.O=C(O)c1ccncn1.O=C=O.O=C=O
• InChI: InChI=1S/C19H14ClF3N6O3S.C18H13ClF3N5O2S.C12H10ClF3N4OS.C5H4N2O2.2CO2.ClH.H3N/c1-8(2-13(30)11-4-12(16(24)31)28-7-27-11)18-26-6-14(33-18)17(32)29-15-3-9(19(21,22)23)10(20)5-25-15;1-9(4-13(28)12-2-3-23-8-26-12)17-25-7-14(30-17)16(29)27-15-5-10(18(20,21)22)11(19)6-24-15;1-5(17)11-19-4-8(22-11)10(21)20-9-2-6(12(14,15)16)7(13)3-18-9;8-5(9)4-1-2-6-3-7-4;2*2-1-3;;/h3-8H,2H2,1H3,(H2,24,31)(H,25,29,32);2-3,5-9H,4H2,1H3,(H,24,27,29);2-5H,17H2,1H3,(H,18,20,21);1-3H,(H,8,9);;;1H;1H3/t8-;9-;5-;;;;;/m001...../s1
• InChIKey: HYUDWPDWAIUTJF-KJBWNAEVSA-N
• XLogP: 11.43
• TPSA: 485.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 17
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1571.08
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;azane;2-[(2S)-4-(6-carbamoylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;bis(carbon dioxide);N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-oxo-4-pyrimidin-4-ylbutan-2-yl]-1,3-thiazole-5-carboxamide;pyrimidine-4-carboxylic acid;hydrochloride?

The IUPAC name of 2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;azane;2-[(2S)-4-(6-carbamoylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;bis(carbon dioxide);N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-oxo-4-pyrimidin-4-ylbutan-2-yl]-1,3-thiazole-5-carboxamide;pyrimidine-4-carboxylic acid;hydrochloride (CID 159471706) is 2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;azane;2-[(2S)-4-(6-carbamoylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;bis(carbon dioxide);N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-oxo-4-pyrimidin-4-ylbutan-2-yl]-1,3-thiazole-5-carboxamide;pyrimidine-4-carboxylic acid;hydrochloride.

What is the SMILES notation for 2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;azane;2-[(2S)-4-(6-carbamoylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;bis(carbon dioxide);N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-oxo-4-pyrimidin-4-ylbutan-2-yl]-1,3-thiazole-5-carboxamide;pyrimidine-4-carboxylic acid;hydrochloride?

The canonical SMILES for 2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;azane;2-[(2S)-4-(6-carbamoylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;bis(carbon dioxide);N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-oxo-4-pyrimidin-4-ylbutan-2-yl]-1,3-thiazole-5-carboxamide;pyrimidine-4-carboxylic acid;hydrochloride is C[C@@H](CC(=O)c1cc(C(N)=O)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.C[C@@H](CC(=O)c1ccncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.C[C@@H](N)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.Cl.N.O=C(O)c1ccncn1.O=C=O.O=C=O.

What is the InChIKey of 2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;azane;2-[(2S)-4-(6-carbamoylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;bis(carbon dioxide);N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-oxo-4-pyrimidin-4-ylbutan-2-yl]-1,3-thiazole-5-carboxamide;pyrimidine-4-carboxylic acid;hydrochloride?

The InChIKey is HYUDWPDWAIUTJF-KJBWNAEVSA-N. The full InChI is InChI=1S/C19H14ClF3N6O3S.C18H13ClF3N5O2S.C12H10ClF3N4OS.C5H4N2O2.2CO2.ClH.H3N/c1-8(2-13(30)11-4-12(16(24)31)28-7-27-11)18-26-6-14(33-18)17(32)29-15-3-9(19(21,22)23)10(20)5-25-15;1-9(4-13(28)12-2-3-23-8-26-12)17-25-7-14(30-17)16(29)27-15-5-10(18(20,21)22)11(19)6-24-15;1-5(17)11-19-4-8(22-11)10(21)20-9-2-6(12(14,15)16)7(13)3-18-9;8-5(9)4-1-2-6-3-7-4;2*2-1-3;;/h3-8H,2H2,1H3,(H2,24,31)(H,25,29,32);2-3,5-9H,4H2,1H3,(H,24,27,29);2-5H,17H2,1H3,(H,18,20,21);1-3H,(H,8,9);;;1H;1H3/t8-;9-;5-;;;;;/m001...../s1.

What are the key properties of 2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;azane;2-[(2S)-4-(6-carbamoylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;bis(carbon dioxide);N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-oxo-4-pyrimidin-4-ylbutan-2-yl]-1,3-thiazole-5-carboxamide;pyrimidine-4-carboxylic acid;hydrochloride?

2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;azane;2-[(2S)-4-(6-carbamoylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;bis(carbon dioxide);N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-oxo-4-pyrimidin-4-ylbutan-2-yl]-1,3-thiazole-5-carboxamide;pyrimidine-4-carboxylic acid;hydrochloride has a molecular weight of 1571.08 g/mol, XLogP of 11.43, 17 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-aminoethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;azane;2-[(2S)-4-(6-carbamoylpyrimidin-4-yl)-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;bis(carbon dioxide);N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-oxo-4-pyrimidin-4-ylbutan-2-yl]-1,3-thiazole-5-carboxamide;pyrimidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 159471706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).