N-(6-fluoro-2-pyridinyl)-1-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide

C26H26F4N4O2S — CID 135331468

About N-(6-fluoro-2-pyridinyl)-1-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide

N-(6-fluoro-2-pyridinyl)-1-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide (PubChem CID 135331468) has the molecular formula C26H26F4N4O2S and a molecular weight of 534.58 g/mol. Its IUPAC name is N-(6-fluoro-2-pyridinyl)-1-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide.

Molecular Properties

• Compound Name: N-(6-fluoro-2-pyridinyl)-1-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide
• PubChem CID: 135331468
• Molecular Formula: C26H26F4N4O2S
• Molecular Weight: 534.58 g/mol
• Exact Mass: 534.17
• IUPAC Name: N-(6-fluoro-2-pyridinyl)-1-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide
• SMILES: CN1CCN(c2cc(C(F)(F)F)ccc2C2CCc3cc(S(=O)(=O)Nc4cccc(F)n4)ccc32)CC1
• InChI: InChI=1S/C26H26F4N4O2S/c1-33-11-13-34(14-12-33)23-16-18(26(28,29)30)6-9-22(23)21-8-5-17-15-19(7-10-20(17)21)37(35,36)32-25-4-2-3-24(27)31-25/h2-4,6-7,9-10,15-16,21H,5,8,11-14H2,1H3,(H,31,32)
• InChIKey: XWBRYJVSTRDCTA-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.58
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-2-pyridinyl)-1-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide?

The IUPAC name of N-(6-fluoro-2-pyridinyl)-1-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide (CID 135331468) is N-(6-fluoro-2-pyridinyl)-1-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide.

What is the SMILES notation for N-(6-fluoro-2-pyridinyl)-1-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide?

The canonical SMILES for N-(6-fluoro-2-pyridinyl)-1-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide is CN1CCN(c2cc(C(F)(F)F)ccc2C2CCc3cc(S(=O)(=O)Nc4cccc(F)n4)ccc32)CC1.

What is the InChIKey of N-(6-fluoro-2-pyridinyl)-1-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide?

The InChIKey is XWBRYJVSTRDCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N4O2S/c1-33-11-13-34(14-12-33)23-16-18(26(28,29)30)6-9-22(23)21-8-5-17-15-19(7-10-20(17)21)37(35,36)32-25-4-2-3-24(27)31-25/h2-4,6-7,9-10,15-16,21H,5,8,11-14H2,1H3,(H,31,32).

What are the key properties of N-(6-fluoro-2-pyridinyl)-1-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide?

N-(6-fluoro-2-pyridinyl)-1-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide has a molecular weight of 534.58 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-fluoro-2-pyridinyl)-1-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide is sourced from PubChem (CID 135331468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).