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

C24H26F5N3O2S — CID 168956980

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

N-[[1-(2,2-dimethylpropyl)-5-fluoro-6-[5-fluoro-2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methyl]cyclobutanesulfonamide (PubChem CID 168956980) has the molecular formula C24H26F5N3O2S and a molecular weight of 515.55 g/mol. Its IUPAC name is N-[[1-(2,2-dimethylpropyl)-5-fluoro-6-[5-fluoro-2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methyl]cyclobutanesulfonamide.

Molecular Properties

• Compound Name: N-[[1-(2,2-dimethylpropyl)-5-fluoro-6-[5-fluoro-2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methyl]cyclobutanesulfonamide
• PubChem CID: 168956980
• Molecular Formula: C24H26F5N3O2S
• Molecular Weight: 515.55 g/mol
• Exact Mass: 515.17
• IUPAC Name: N-[[1-(2,2-dimethylpropyl)-5-fluoro-6-[5-fluoro-2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methyl]cyclobutanesulfonamide
• SMILES: CC(C)(C)Cn1cc(CNS(=O)(=O)C2CCC2)c2cc(F)c(-c3cc(F)cnc3C(F)(F)F)cc21
• InChI: InChI=1S/C24H26F5N3O2S/c1-23(2,3)13-32-12-14(10-31-35(33,34)16-5-4-6-16)17-8-20(26)18(9-21(17)32)19-7-15(25)11-30-22(19)24(27,28)29/h7-9,11-12,16,31H,4-6,10,13H2,1-3H3
• InChIKey: VRRFUJXVMOTQDV-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.55
LogP ≤ 5	6.02
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-[5-fluoro-2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methyl]cyclobutanesulfonamide?

The IUPAC name of N-[[1-(2,2-dimethylpropyl)-5-fluoro-6-[5-fluoro-2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methyl]cyclobutanesulfonamide (CID 168956980) is N-[[1-(2,2-dimethylpropyl)-5-fluoro-6-[5-fluoro-2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methyl]cyclobutanesulfonamide.

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

The canonical SMILES for N-[[1-(2,2-dimethylpropyl)-5-fluoro-6-[5-fluoro-2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methyl]cyclobutanesulfonamide is CC(C)(C)Cn1cc(CNS(=O)(=O)C2CCC2)c2cc(F)c(-c3cc(F)cnc3C(F)(F)F)cc21.

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

The InChIKey is VRRFUJXVMOTQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F5N3O2S/c1-23(2,3)13-32-12-14(10-31-35(33,34)16-5-4-6-16)17-8-20(26)18(9-21(17)32)19-7-15(25)11-30-22(19)24(27,28)29/h7-9,11-12,16,31H,4-6,10,13H2,1-3H3.

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

N-[[1-(2,2-dimethylpropyl)-5-fluoro-6-[5-fluoro-2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methyl]cyclobutanesulfonamide has a molecular weight of 515.55 g/mol, XLogP of 6.02, 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-[5-fluoro-2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]methyl]cyclobutanesulfonamide is sourced from PubChem (CID 168956980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).