N-[[(2R)-1-[4-(methylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide

C24H25F3N8O2S3 — CID 66560217

About N-[[(2R)-1-[4-(methylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide

N-[[(2R)-1-[4-(methylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 66560217) has the molecular formula C24H25F3N8O2S3 and a molecular weight of 610.71 g/mol. Its IUPAC name is N-[[(2R)-1-[4-(methylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[[(2R)-1-[4-(methylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 66560217
• Molecular Formula: C24H25F3N8O2S3
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.12
• IUPAC Name: N-[[(2R)-1-[4-(methylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
• SMILES: CNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)n1
• InChI: InChI=1S/C24H25F3N8O2S3/c1-28-21-32-22(29-12-16-14-39-20(31-16)19-5-3-11-38-19)34-23(33-21)35-10-2-4-17(35)13-30-40(36,37)18-8-6-15(7-9-18)24(25,26)27/h3,5-9,11,14,17,30H,2,4,10,12-13H2,1H3,(H2,28,29,32,33,34)/t17-/m1/s1
• InChIKey: JXOCXHNCIIKFLE-QGZVFWFLSA-N
• XLogP: 4.68
• TPSA: 125.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-[4-(methylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of N-[[(2R)-1-[4-(methylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide (CID 66560217) is N-[[(2R)-1-[4-(methylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for N-[[(2R)-1-[4-(methylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for N-[[(2R)-1-[4-(methylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide is CNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)n1.

What is the InChIKey of N-[[(2R)-1-[4-(methylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide?

The InChIKey is JXOCXHNCIIKFLE-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H25F3N8O2S3/c1-28-21-32-22(29-12-16-14-39-20(31-16)19-5-3-11-38-19)34-23(33-21)35-10-2-4-17(35)13-30-40(36,37)18-8-6-15(7-9-18)24(25,26)27/h3,5-9,11,14,17,30H,2,4,10,12-13H2,1H3,(H2,28,29,32,33,34)/t17-/m1/s1.

What are the key properties of N-[[(2R)-1-[4-(methylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide?

N-[[(2R)-1-[4-(methylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 610.71 g/mol, XLogP of 4.68, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R)-1-[4-(methylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 66560217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).