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

C22H16ClF3N8O2S — CID 25160533

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

2-[1-[[6-(6-amino-3-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (PubChem CID 25160533) has the molecular formula C22H16ClF3N8O2S and a molecular weight of 548.94 g/mol. Its IUPAC name is 2-[1-[[6-(6-amino-3-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[1-[[6-(6-amino-3-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 25160533
• Molecular Formula: C22H16ClF3N8O2S
• Molecular Weight: 548.94 g/mol
• Exact Mass: 548.08
• IUPAC Name: 2-[1-[[6-(6-amino-3-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
• SMILES: CC(NC(=O)c1cc(-c2ccc(N)nc2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C22H16ClF3N8O2S/c1-10(33-19(35)15-5-14(31-9-32-15)11-2-3-17(27)28-6-11)21-30-8-16(37-21)20(36)34-18-4-12(22(24,25)26)13(23)7-29-18/h2-10H,1H3,(H2,27,28)(H,33,35)(H,29,34,36)
• InChIKey: QKNBPCPAJPTGNF-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 148.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.94
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[1-[[6-(6-amino-3-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (CID 25160533) is 2-[1-[[6-(6-amino-3-pyridinyl)pyrimidine-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-(6-amino-3-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[1-[[6-(6-amino-3-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is CC(NC(=O)c1cc(-c2ccc(N)nc2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.

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

The InChIKey is QKNBPCPAJPTGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N8O2S/c1-10(33-19(35)15-5-14(31-9-32-15)11-2-3-17(27)28-6-11)21-30-8-16(37-21)20(36)34-18-4-12(22(24,25)26)13(23)7-29-18/h2-10H,1H3,(H2,27,28)(H,33,35)(H,29,34,36).

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

2-[1-[[6-(6-amino-3-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide has a molecular weight of 548.94 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[6-(6-amino-3-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25160533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).