2-[[(5-chloro-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

C21H17Cl2F3N6O2S — CID 25159347

About 2-[[(5-chloro-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

2-[[(5-chloro-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 25159347) has the molecular formula C21H17Cl2F3N6O2S and a molecular weight of 545.37 g/mol. Its IUPAC name is 2-[[(5-chloro-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[(5-chloro-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 25159347
• Molecular Formula: C21H17Cl2F3N6O2S
• Molecular Weight: 545.37 g/mol
• Exact Mass: 544.05
• IUPAC Name: 2-[[(5-chloro-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
• SMILES: O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cnc(CNC(=O)c2ncnc(N3CCCC3)c2Cl)s1
• InChI: InChI=1S/C21H17Cl2F3N6O2S/c22-13-4-3-11(7-12(13)21(24,25)26)31-19(33)14-8-27-15(35-14)9-28-20(34)17-16(23)18(30-10-29-17)32-5-1-2-6-32/h3-4,7-8,10H,1-2,5-6,9H2,(H,28,34)(H,31,33)
• InChIKey: MJLOKDSZJJAXTE-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 100.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.37
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-chloro-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[[(5-chloro-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (CID 25159347) is 2-[[(5-chloro-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.

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

The canonical SMILES for 2-[[(5-chloro-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cnc(CNC(=O)c2ncnc(N3CCCC3)c2Cl)s1.

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

The InChIKey is MJLOKDSZJJAXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F3N6O2S/c22-13-4-3-11(7-12(13)21(24,25)26)31-19(33)14-8-27-15(35-14)9-28-20(34)17-16(23)18(30-10-29-17)32-5-1-2-6-32/h3-4,7-8,10H,1-2,5-6,9H2,(H,28,34)(H,31,33).

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

2-[[(5-chloro-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 545.37 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5-chloro-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25159347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).