N-[(1S)-1-[6-[2-cyano-4-(trifluoromethyl)-3-pyridinyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2-difluoroethyl]cyclobutanesulfonamide

C26H26F6N4O2S — CID 175920965

About N-[(1S)-1-[6-[2-cyano-4-(trifluoromethyl)-3-pyridinyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2-difluoroethyl]cyclobutanesulfonamide

N-[(1S)-1-[6-[2-cyano-4-(trifluoromethyl)-3-pyridinyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2-difluoroethyl]cyclobutanesulfonamide (PubChem CID 175920965) has the molecular formula C26H26F6N4O2S and a molecular weight of 572.58 g/mol. Its IUPAC name is N-[(1S)-1-[6-[2-cyano-4-(trifluoromethyl)-3-pyridinyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2-difluoroethyl]cyclobutanesulfonamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[6-[2-cyano-4-(trifluoromethyl)-3-pyridinyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2-difluoroethyl]cyclobutanesulfonamide
• PubChem CID: 175920965
• Molecular Formula: C26H26F6N4O2S
• Molecular Weight: 572.58 g/mol
• Exact Mass: 572.17
• IUPAC Name: N-[(1S)-1-[6-[2-cyano-4-(trifluoromethyl)-3-pyridinyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2-difluoroethyl]cyclobutanesulfonamide
• SMILES: CC(C)(C)Cn1cc([C@H](NS(=O)(=O)C2CCC2)C(F)F)c2cc(F)c(-c3c(C(F)(F)F)ccnc3C#N)cc21
• InChI: InChI=1S/C26H26F6N4O2S/c1-25(2,3)13-36-12-17(23(24(28)29)35-39(37,38)14-5-4-6-14)15-9-19(27)16(10-21(15)36)22-18(26(30,31)32)7-8-34-20(22)11-33/h7-10,12,14,23-24,35H,4-6,13H2,1-3H3/t23-/m0/s1
• InChIKey: VWSHIUICOJHAKM-QHCPKHFHSA-N
• XLogP: 6.56
• TPSA: 87.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.58
LogP ≤ 5	6.56
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-[(1S)-1-[6-[2-cyano-4-(trifluoromethyl)-3-pyridinyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2-difluoroethyl]cyclobutanesulfonamide?

The IUPAC name of N-[(1S)-1-[6-[2-cyano-4-(trifluoromethyl)-3-pyridinyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2-difluoroethyl]cyclobutanesulfonamide (CID 175920965) is N-[(1S)-1-[6-[2-cyano-4-(trifluoromethyl)-3-pyridinyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2-difluoroethyl]cyclobutanesulfonamide.

What is the SMILES notation for N-[(1S)-1-[6-[2-cyano-4-(trifluoromethyl)-3-pyridinyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2-difluoroethyl]cyclobutanesulfonamide?

The canonical SMILES for N-[(1S)-1-[6-[2-cyano-4-(trifluoromethyl)-3-pyridinyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2-difluoroethyl]cyclobutanesulfonamide is CC(C)(C)Cn1cc([C@H](NS(=O)(=O)C2CCC2)C(F)F)c2cc(F)c(-c3c(C(F)(F)F)ccnc3C#N)cc21.

What is the InChIKey of N-[(1S)-1-[6-[2-cyano-4-(trifluoromethyl)-3-pyridinyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2-difluoroethyl]cyclobutanesulfonamide?

The InChIKey is VWSHIUICOJHAKM-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26F6N4O2S/c1-25(2,3)13-36-12-17(23(24(28)29)35-39(37,38)14-5-4-6-14)15-9-19(27)16(10-21(15)36)22-18(26(30,31)32)7-8-34-20(22)11-33/h7-10,12,14,23-24,35H,4-6,13H2,1-3H3/t23-/m0/s1.

What are the key properties of N-[(1S)-1-[6-[2-cyano-4-(trifluoromethyl)-3-pyridinyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2-difluoroethyl]cyclobutanesulfonamide?

N-[(1S)-1-[6-[2-cyano-4-(trifluoromethyl)-3-pyridinyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2-difluoroethyl]cyclobutanesulfonamide has a molecular weight of 572.58 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[6-[2-cyano-4-(trifluoromethyl)-3-pyridinyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2-difluoroethyl]cyclobutanesulfonamide is sourced from PubChem (CID 175920965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).