N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C21H18F3N7OS — CID 118139289

About N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide

N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 118139289) has the molecular formula C21H18F3N7OS and a molecular weight of 473.48 g/mol. Its IUPAC name is N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide
• PubChem CID: 118139289
• Molecular Formula: C21H18F3N7OS
• Molecular Weight: 473.48 g/mol
• Exact Mass: 473.12
• IUPAC Name: N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide
• SMILES: Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)c1cnc(C(F)(F)F)s1
• InChI: InChI=1S/C21H18F3N7OS/c1-12-7-13(16-5-6-25-20(30-16)29-15-9-28-31(2)11-15)3-4-14(12)8-26-18(32)17-10-27-19(33-17)21(22,23)24/h3-7,9-11H,8H2,1-2H3,(H,26,32)(H,25,29,30)
• InChIKey: KSLSVGFQGPPTIZ-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 97.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.48
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 118139289) is N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide is Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)c1cnc(C(F)(F)F)s1.

What is the InChIKey of N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

The InChIKey is KSLSVGFQGPPTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7OS/c1-12-7-13(16-5-6-25-20(30-16)29-15-9-28-31(2)11-15)3-4-14(12)8-26-18(32)17-10-27-19(33-17)21(22,23)24/h3-7,9-11H,8H2,1-2H3,(H,26,32)(H,25,29,30).

What are the key properties of N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 473.48 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118139289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).