2-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide

C24H24F3N7OS — CID 118139684

About 2-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide

2-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 118139684) has the molecular formula C24H24F3N7OS and a molecular weight of 515.57 g/mol. Its IUPAC name is 2-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 118139684
• Molecular Formula: C24H24F3N7OS
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.17
• IUPAC Name: 2-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
• SMILES: Cn1cc(Nc2nccc(-c3ccc(CNC(=O)c4csc(C(C)(C)C)n4)c(C(F)(F)F)c3)n2)cn1
• InChI: InChI=1S/C24H24F3N7OS/c1-23(2,3)21-32-19(13-36-21)20(35)29-10-15-6-5-14(9-17(15)24(25,26)27)18-7-8-28-22(33-18)31-16-11-30-34(4)12-16/h5-9,11-13H,10H2,1-4H3,(H,29,35)(H,28,31,33)
• InChIKey: NNFLJPHWSPXGFT-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 97.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide (CID 118139684) is 2-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide is Cn1cc(Nc2nccc(-c3ccc(CNC(=O)c4csc(C(C)(C)C)n4)c(C(F)(F)F)c3)n2)cn1.

What is the InChIKey of 2-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?

The InChIKey is NNFLJPHWSPXGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N7OS/c1-23(2,3)21-32-19(13-36-21)20(35)29-10-15-6-5-14(9-17(15)24(25,26)27)18-7-8-28-22(33-18)31-16-11-30-34(4)12-16/h5-9,11-13H,10H2,1-4H3,(H,29,35)(H,28,31,33).

What are the key properties of 2-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?

2-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 515.57 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118139684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).