N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfinamide

C24H25F3N8O3S — CID 155419644

About N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfinamide

N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfinamide (PubChem CID 155419644) has the molecular formula C24H25F3N8O3S and a molecular weight of 562.58 g/mol. Its IUPAC name is N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfinamide.

Molecular Properties

• Compound Name: N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfinamide
• PubChem CID: 155419644
• Molecular Formula: C24H25F3N8O3S
• Molecular Weight: 562.58 g/mol
• Exact Mass: 562.17
• IUPAC Name: N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfinamide
• SMILES: COc1ncnc(OC)c1-n1c(NS(=O)C(C)C(C)c2cnc(C)cn2)nnc1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C24H25F3N8O3S/c1-13-10-29-18(11-28-13)14(2)15(3)39(36)34-23-33-32-20(16-7-6-8-17(9-16)24(25,26)27)35(23)19-21(37-4)30-12-31-22(19)38-5/h6-12,14-15H,1-5H3,(H,33,34)
• InChIKey: MWXMNVHPBBFANN-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 129.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.58
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfinamide?

The IUPAC name of N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfinamide (CID 155419644) is N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfinamide.

What is the SMILES notation for N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfinamide?

The canonical SMILES for N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfinamide is COc1ncnc(OC)c1-n1c(NS(=O)C(C)C(C)c2cnc(C)cn2)nnc1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfinamide?

The InChIKey is MWXMNVHPBBFANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N8O3S/c1-13-10-29-18(11-28-13)14(2)15(3)39(36)34-23-33-32-20(16-7-6-8-17(9-16)24(25,26)27)35(23)19-21(37-4)30-12-31-22(19)38-5/h6-12,14-15H,1-5H3,(H,33,34).

What are the key properties of N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfinamide?

N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfinamide has a molecular weight of 562.58 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfinamide is sourced from PubChem (CID 155419644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).