N-[[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methyl]cyclopropanesulfonamide

C24H27F4N3O2S — CID 168956789

About N-[[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methyl]cyclopropanesulfonamide

N-[[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methyl]cyclopropanesulfonamide (PubChem CID 168956789) has the molecular formula C24H27F4N3O2S and a molecular weight of 497.56 g/mol. Its IUPAC name is N-[[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methyl]cyclopropanesulfonamide.

Molecular Properties

• Compound Name: N-[[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methyl]cyclopropanesulfonamide
• PubChem CID: 168956789
• Molecular Formula: C24H27F4N3O2S
• Molecular Weight: 497.56 g/mol
• Exact Mass: 497.18
• IUPAC Name: N-[[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methyl]cyclopropanesulfonamide
• SMILES: Cc1nccc(C(F)(F)F)c1-c1cc2c(cc1F)c(CNS(=O)(=O)C1CC1)cn2CC(C)(C)C
• InChI: InChI=1S/C24H27F4N3O2S/c1-14-22(19(7-8-29-14)24(26,27)28)18-10-21-17(9-20(18)25)15(12-31(21)13-23(2,3)4)11-30-34(32,33)16-5-6-16/h7-10,12,16,30H,5-6,11,13H2,1-4H3
• InChIKey: YBUKJDAKEGVHSI-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.56
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methyl]cyclopropanesulfonamide?

The IUPAC name of N-[[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methyl]cyclopropanesulfonamide (CID 168956789) is N-[[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methyl]cyclopropanesulfonamide.

What is the SMILES notation for N-[[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methyl]cyclopropanesulfonamide?

The canonical SMILES for N-[[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methyl]cyclopropanesulfonamide is Cc1nccc(C(F)(F)F)c1-c1cc2c(cc1F)c(CNS(=O)(=O)C1CC1)cn2CC(C)(C)C.

What is the InChIKey of N-[[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methyl]cyclopropanesulfonamide?

The InChIKey is YBUKJDAKEGVHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F4N3O2S/c1-14-22(19(7-8-29-14)24(26,27)28)18-10-21-17(9-20(18)25)15(12-31(21)13-23(2,3)4)11-30-34(32,33)16-5-6-16/h7-10,12,16,30H,5-6,11,13H2,1-4H3.

What are the key properties of N-[[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methyl]cyclopropanesulfonamide?

N-[[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methyl]cyclopropanesulfonamide has a molecular weight of 497.56 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methyl]cyclopropanesulfonamide is sourced from PubChem (CID 168956789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).