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

C23H17Cl2F3N8O2S — CID 129199302

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

2-[1-[[5-chloro-6-[methyl(pyridin-3-yl)amino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (PubChem CID 129199302) has the molecular formula C23H17Cl2F3N8O2S and a molecular weight of 597.41 g/mol. Its IUPAC name is 2-[1-[[5-chloro-6-[methyl(pyridin-3-yl)amino]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-[methyl(pyridin-3-yl)amino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 129199302
• Molecular Formula: C23H17Cl2F3N8O2S
• Molecular Weight: 597.41 g/mol
• Exact Mass: 596.05
• IUPAC Name: 2-[1-[[5-chloro-6-[methyl(pyridin-3-yl)amino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
• SMILES: CC(NC(=O)c1ncnc(N(C)c2cccnc2)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C23H17Cl2F3N8O2S/c1-11(34-21(38)18-17(25)19(33-10-32-18)36(2)12-4-3-5-29-7-12)22-31-9-15(39-22)20(37)35-16-6-13(23(26,27)28)14(24)8-30-16/h3-11H,1-2H3,(H,34,38)(H,30,35,37)
• InChIKey: ZJBQQUWWBUEIOZ-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 125.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.41
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-chloro-6-[methyl(pyridin-3-yl)amino]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-[methyl(pyridin-3-yl)amino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (CID 129199302) is 2-[1-[[5-chloro-6-[methyl(pyridin-3-yl)amino]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-[methyl(pyridin-3-yl)amino]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-[methyl(pyridin-3-yl)amino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is CC(NC(=O)c1ncnc(N(C)c2cccnc2)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.

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

The InChIKey is ZJBQQUWWBUEIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2F3N8O2S/c1-11(34-21(38)18-17(25)19(33-10-32-18)36(2)12-4-3-5-29-7-12)22-31-9-15(39-22)20(37)35-16-6-13(23(26,27)28)14(24)8-30-16/h3-11H,1-2H3,(H,34,38)(H,30,35,37).

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

2-[1-[[5-chloro-6-[methyl(pyridin-3-yl)amino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide has a molecular weight of 597.41 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[5-chloro-6-[methyl(pyridin-3-yl)amino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 129199302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).