2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

C26H27F3N6O2S2 — CID 59759425

About 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 59759425) has the molecular formula C26H27F3N6O2S2 and a molecular weight of 576.67 g/mol. Its IUPAC name is 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
• PubChem CID: 59759425
• Molecular Formula: C26H27F3N6O2S2
• Molecular Weight: 576.67 g/mol
• Exact Mass: 576.16
• IUPAC Name: 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
• SMILES: CCc1cnc(N(CCc2csc(SC(C)(C)C(=O)O)n2)Cc2cnn(-c3cccc(C(F)(F)F)c3)c2)nc1
• InChI: InChI=1S/C26H27F3N6O2S2/c1-4-17-11-30-23(31-12-17)34(9-8-20-16-38-24(33-20)39-25(2,3)22(36)37)14-18-13-32-35(15-18)21-7-5-6-19(10-21)26(27,28)29/h5-7,10-13,15-16H,4,8-9,14H2,1-3H3,(H,36,37)
• InChIKey: HEMMCGMJTODMJU-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 97.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.67
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?

The IUPAC name of 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (CID 59759425) is 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is CCc1cnc(N(CCc2csc(SC(C)(C)C(=O)O)n2)Cc2cnn(-c3cccc(C(F)(F)F)c3)c2)nc1.

What is the InChIKey of 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?

The InChIKey is HEMMCGMJTODMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O2S2/c1-4-17-11-30-23(31-12-17)34(9-8-20-16-38-24(33-20)39-25(2,3)22(36)37)14-18-13-32-35(15-18)21-7-5-6-19(10-21)26(27,28)29/h5-7,10-13,15-16H,4,8-9,14H2,1-3H3,(H,36,37).

What are the key properties of 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?

2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 576.67 g/mol, XLogP of 5.90, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[(5-ethylpyrimidin-2-yl)-[[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 59759425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).