N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(1,3-dimethylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide

C20H16ClF3N8O2S — CID 25152223

About N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(1,3-dimethylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(1,3-dimethylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 25152223) has the molecular formula C20H16ClF3N8O2S and a molecular weight of 524.92 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(1,3-dimethylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(1,3-dimethylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 25152223
• Molecular Formula: C20H16ClF3N8O2S
• Molecular Weight: 524.92 g/mol
• Exact Mass: 524.08
• IUPAC Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(1,3-dimethylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
• SMILES: Cc1nn(C)c2ncnc(C(=O)NC(C)c3ncc(C(=O)Nc4cc(C(F)(F)F)c(Cl)cn4)s3)c12
• InChI: InChI=1S/C20H16ClF3N8O2S/c1-8-14-15(27-7-28-16(14)32(3)31-8)18(34)29-9(2)19-26-6-12(35-19)17(33)30-13-4-10(20(22,23)24)11(21)5-25-13/h4-7,9H,1-3H3,(H,29,34)(H,25,30,33)
• InChIKey: ITITZULSNMPRPX-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 127.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.92
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(1,3-dimethylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide (CID 25152223) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(1,3-dimethylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide.

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

The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(1,3-dimethylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide is Cc1nn(C)c2ncnc(C(=O)NC(C)c3ncc(C(=O)Nc4cc(C(F)(F)F)c(Cl)cn4)s3)c12.

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

The InChIKey is ITITZULSNMPRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N8O2S/c1-8-14-15(27-7-28-16(14)32(3)31-8)18(34)29-9(2)19-26-6-12(35-19)17(33)30-13-4-10(20(22,23)24)11(21)5-25-13/h4-7,9H,1-3H3,(H,29,34)(H,25,30,33).

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

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(1,3-dimethylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 524.92 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(1,3-dimethylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25152223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).