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

C22H14Cl2F4N8O2S — CID 25159727

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

2-[1-[[5-chloro-6-[(6-fluoro-3-pyridinyl)amino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (PubChem CID 25159727) has the molecular formula C22H14Cl2F4N8O2S and a molecular weight of 601.37 g/mol. Its IUPAC name is 2-[1-[[5-chloro-6-[(6-fluoro-3-pyridinyl)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-[(6-fluoro-3-pyridinyl)amino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 25159727
• Molecular Formula: C22H14Cl2F4N8O2S
• Molecular Weight: 601.37 g/mol
• Exact Mass: 600.03
• IUPAC Name: 2-[1-[[5-chloro-6-[(6-fluoro-3-pyridinyl)amino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
• SMILES: CC(NC(=O)c1ncnc(Nc2ccc(F)nc2)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C22H14Cl2F4N8O2S/c1-9(34-20(38)17-16(24)18(33-8-32-17)35-10-2-3-14(25)29-5-10)21-31-7-13(39-21)19(37)36-15-4-11(22(26,27)28)12(23)6-30-15/h2-9H,1H3,(H,34,38)(H,30,36,37)(H,32,33,35)
• InChIKey: OWGDXKSYYICZGA-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 134.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.37
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-chloro-6-[(6-fluoro-3-pyridinyl)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-[(6-fluoro-3-pyridinyl)amino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (CID 25159727) is 2-[1-[[5-chloro-6-[(6-fluoro-3-pyridinyl)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-[(6-fluoro-3-pyridinyl)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-[(6-fluoro-3-pyridinyl)amino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is CC(NC(=O)c1ncnc(Nc2ccc(F)nc2)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.

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

The InChIKey is OWGDXKSYYICZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2F4N8O2S/c1-9(34-20(38)17-16(24)18(33-8-32-17)35-10-2-3-14(25)29-5-10)21-31-7-13(39-21)19(37)36-15-4-11(22(26,27)28)12(23)6-30-15/h2-9H,1H3,(H,34,38)(H,30,36,37)(H,32,33,35).

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

2-[1-[[5-chloro-6-[(6-fluoro-3-pyridinyl)amino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide has a molecular weight of 601.37 g/mol, XLogP of 5.67, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[5-chloro-6-[(6-fluoro-3-pyridinyl)amino]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25159727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).