N-[1-[6-(2-cyano-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2,2-trifluoroethyl]cyclobutanesulfonamide

C25H26F4N4O2S — CID 169304510

About N-[1-[6-(2-cyano-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2,2-trifluoroethyl]cyclobutanesulfonamide

N-[1-[6-(2-cyano-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2,2-trifluoroethyl]cyclobutanesulfonamide (PubChem CID 169304510) has the molecular formula C25H26F4N4O2S and a molecular weight of 522.57 g/mol. Its IUPAC name is N-[1-[6-(2-cyano-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2,2-trifluoroethyl]cyclobutanesulfonamide.

Molecular Properties

• Compound Name: N-[1-[6-(2-cyano-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2,2-trifluoroethyl]cyclobutanesulfonamide
• PubChem CID: 169304510
• Molecular Formula: C25H26F4N4O2S
• Molecular Weight: 522.57 g/mol
• Exact Mass: 522.17
• IUPAC Name: N-[1-[6-(2-cyano-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2,2-trifluoroethyl]cyclobutanesulfonamide
• SMILES: CC(C)(C)Cn1cc(C(NS(=O)(=O)C2CCC2)C(F)(F)F)c2cc(F)c(-c3cccnc3C#N)cc21
• InChI: InChI=1S/C25H26F4N4O2S/c1-24(2,3)14-33-13-19(23(25(27,28)29)32-36(34,35)15-6-4-7-15)18-10-20(26)17(11-22(18)33)16-8-5-9-31-21(16)12-30/h5,8-11,13,15,23,32H,4,6-7,14H2,1-3H3
• InChIKey: VXNLDKLPQSRGPN-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 87.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.57
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-(2-cyano-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2,2-trifluoroethyl]cyclobutanesulfonamide?

The IUPAC name of N-[1-[6-(2-cyano-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2,2-trifluoroethyl]cyclobutanesulfonamide (CID 169304510) is N-[1-[6-(2-cyano-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2,2-trifluoroethyl]cyclobutanesulfonamide.

What is the SMILES notation for N-[1-[6-(2-cyano-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2,2-trifluoroethyl]cyclobutanesulfonamide?

The canonical SMILES for N-[1-[6-(2-cyano-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2,2-trifluoroethyl]cyclobutanesulfonamide is CC(C)(C)Cn1cc(C(NS(=O)(=O)C2CCC2)C(F)(F)F)c2cc(F)c(-c3cccnc3C#N)cc21.

What is the InChIKey of N-[1-[6-(2-cyano-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2,2-trifluoroethyl]cyclobutanesulfonamide?

The InChIKey is VXNLDKLPQSRGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N4O2S/c1-24(2,3)14-33-13-19(23(25(27,28)29)32-36(34,35)15-6-4-7-15)18-10-20(26)17(11-22(18)33)16-8-5-9-31-21(16)12-30/h5,8-11,13,15,23,32H,4,6-7,14H2,1-3H3.

What are the key properties of N-[1-[6-(2-cyano-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2,2-trifluoroethyl]cyclobutanesulfonamide?

N-[1-[6-(2-cyano-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2,2-trifluoroethyl]cyclobutanesulfonamide has a molecular weight of 522.57 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[6-(2-cyano-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2,2-trifluoroethyl]cyclobutanesulfonamide is sourced from PubChem (CID 169304510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).