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

C18H14Cl2F3N7O2S — CID 25159343

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

2-[1-[[5-chloro-6-(methylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (PubChem CID 25159343) has the molecular formula C18H14Cl2F3N7O2S and a molecular weight of 520.32 g/mol. Its IUPAC name is 2-[1-[[5-chloro-6-(methylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[1-[[5-chloro-6-(methylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 25159343
• Molecular Formula: C18H14Cl2F3N7O2S
• Molecular Weight: 520.32 g/mol
• Exact Mass: 519.03
• IUPAC Name: 2-[1-[[5-chloro-6-(methylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
• SMILES: CNc1ncnc(C(=O)NC(C)c2ncc(C(=O)Nc3cc(C(F)(F)F)c(Cl)cn3)s2)c1Cl
• InChI: InChI=1S/C18H14Cl2F3N7O2S/c1-7(29-16(32)13-12(20)14(24-2)28-6-27-13)17-26-5-10(33-17)15(31)30-11-3-8(18(21,22)23)9(19)4-25-11/h3-7H,1-2H3,(H,29,32)(H,24,27,28)(H,25,30,31)
• InChIKey: OYXSNFKGKQSWRJ-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 121.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.32
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[1-[[5-chloro-6-(methylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (CID 25159343) is 2-[1-[[5-chloro-6-(methylamino)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-[[5-chloro-6-(methylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[1-[[5-chloro-6-(methylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is CNc1ncnc(C(=O)NC(C)c2ncc(C(=O)Nc3cc(C(F)(F)F)c(Cl)cn3)s2)c1Cl.

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

The InChIKey is OYXSNFKGKQSWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F3N7O2S/c1-7(29-16(32)13-12(20)14(24-2)28-6-27-13)17-26-5-10(33-17)15(31)30-11-3-8(18(21,22)23)9(19)4-25-11/h3-7H,1-2H3,(H,29,32)(H,24,27,28)(H,25,30,31).

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

2-[1-[[5-chloro-6-(methylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide has a molecular weight of 520.32 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[5-chloro-6-(methylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25159343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).