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

C21H14ClF3N8O2S — CID 25160274

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

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-pyrimidin-5-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 25160274) has the molecular formula C21H14ClF3N8O2S and a molecular weight of 534.91 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-pyrimidin-5-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-pyrimidin-5-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 25160274
• Molecular Formula: C21H14ClF3N8O2S
• Molecular Weight: 534.91 g/mol
• Exact Mass: 534.06
• IUPAC Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-pyrimidin-5-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
• SMILES: CC(NC(=O)c1cc(-c2cncnc2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C21H14ClF3N8O2S/c1-10(32-18(34)15-3-14(30-9-31-15)11-4-26-8-27-5-11)20-29-7-16(36-20)19(35)33-17-2-12(21(23,24)25)13(22)6-28-17/h2-10H,1H3,(H,32,34)(H,28,33,35)
• InChIKey: HWRIEKXYVRNMHN-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 135.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.91
LogP ≤ 5	4.20
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-[(6-pyrimidin-5-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-pyrimidin-5-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide (CID 25160274) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-pyrimidin-5-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-pyrimidin-5-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-pyrimidin-5-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide is CC(NC(=O)c1cc(-c2cncnc2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.

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

The InChIKey is HWRIEKXYVRNMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N8O2S/c1-10(32-18(34)15-3-14(30-9-31-15)11-4-26-8-27-5-11)20-29-7-16(36-20)19(35)33-17-2-12(21(23,24)25)13(22)6-28-17/h2-10H,1H3,(H,32,34)(H,28,33,35).

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

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-pyrimidin-5-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 534.91 g/mol, XLogP of 4.20, 6 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-[(6-pyrimidin-5-ylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25160274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).