N-[4-(2,6-dimethylphenyl)-6-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

C28H29F3N6O3S — CID 163246891

About N-[4-(2,6-dimethylphenyl)-6-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

N-[4-(2,6-dimethylphenyl)-6-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (PubChem CID 163246891) has the molecular formula C28H29F3N6O3S and a molecular weight of 586.64 g/mol. Its IUPAC name is N-[4-(2,6-dimethylphenyl)-6-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[4-(2,6-dimethylphenyl)-6-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
• PubChem CID: 163246891
• Molecular Formula: C28H29F3N6O3S
• Molecular Weight: 586.64 g/mol
• Exact Mass: 586.20
• IUPAC Name: N-[4-(2,6-dimethylphenyl)-6-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
• SMILES: Cc1cccc(C)c1-c1cc(OC2CCN(Cc3ccc(C(F)(F)F)cc3)C2)nc(NS(=O)(=O)c2cnn(C)c2)n1
• InChI: InChI=1S/C28H29F3N6O3S/c1-18-5-4-6-19(2)26(18)24-13-25(34-27(33-24)35-41(38,39)23-14-32-36(3)17-23)40-22-11-12-37(16-22)15-20-7-9-21(10-8-20)28(29,30)31/h4-10,13-14,17,22H,11-12,15-16H2,1-3H3,(H,33,34,35)
• InChIKey: FTPLDJZTQQXXOQ-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.64
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethylphenyl)-6-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

The IUPAC name of N-[4-(2,6-dimethylphenyl)-6-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (CID 163246891) is N-[4-(2,6-dimethylphenyl)-6-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

What is the SMILES notation for N-[4-(2,6-dimethylphenyl)-6-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

The canonical SMILES for N-[4-(2,6-dimethylphenyl)-6-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is Cc1cccc(C)c1-c1cc(OC2CCN(Cc3ccc(C(F)(F)F)cc3)C2)nc(NS(=O)(=O)c2cnn(C)c2)n1.

What is the InChIKey of N-[4-(2,6-dimethylphenyl)-6-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

The InChIKey is FTPLDJZTQQXXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O3S/c1-18-5-4-6-19(2)26(18)24-13-25(34-27(33-24)35-41(38,39)23-14-32-36(3)17-23)40-22-11-12-37(16-22)15-20-7-9-21(10-8-20)28(29,30)31/h4-10,13-14,17,22H,11-12,15-16H2,1-3H3,(H,33,34,35).

What are the key properties of N-[4-(2,6-dimethylphenyl)-6-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

N-[4-(2,6-dimethylphenyl)-6-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 586.64 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,6-dimethylphenyl)-6-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxypyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 163246891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).