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

C25H22F5N3O2S — CID 135324925

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

1-[2-[3-(fluoromethyl)azetidin-3-yl]-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-2,3-dihydro-1H-indene-5-sulfonamide (PubChem CID 135324925) has the molecular formula C25H22F5N3O2S and a molecular weight of 523.53 g/mol. Its IUPAC name is 1-[2-[3-(fluoromethyl)azetidin-3-yl]-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-2,3-dihydro-1H-indene-5-sulfonamide.

Molecular Properties

• Compound Name: 1-[2-[3-(fluoromethyl)azetidin-3-yl]-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-2,3-dihydro-1H-indene-5-sulfonamide
• PubChem CID: 135324925
• Molecular Formula: C25H22F5N3O2S
• Molecular Weight: 523.53 g/mol
• Exact Mass: 523.14
• IUPAC Name: 1-[2-[3-(fluoromethyl)azetidin-3-yl]-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-2,3-dihydro-1H-indene-5-sulfonamide
• SMILES: O=S(=O)(Nc1cccc(F)n1)c1ccc2c(c1)CCC2c1ccc(C(F)(F)F)cc1C1(CF)CNC1
• InChI: InChI=1S/C25H22F5N3O2S/c26-12-24(13-31-14-24)21-11-16(25(28,29)30)5-8-20(21)19-7-4-15-10-17(6-9-18(15)19)36(34,35)33-23-3-1-2-22(27)32-23/h1-3,5-6,8-11,19,31H,4,7,12-14H2,(H,32,33)
• InChIKey: BKMWTDAWXAPRSU-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.53
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[2-[3-(fluoromethyl)azetidin-3-yl]-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-2,3-dihydro-1H-indene-5-sulfonamide (CID 135324925) is 1-[2-[3-(fluoromethyl)azetidin-3-yl]-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-2,3-dihydro-1H-indene-5-sulfonamide.

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

The canonical SMILES for 1-[2-[3-(fluoromethyl)azetidin-3-yl]-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-2,3-dihydro-1H-indene-5-sulfonamide is O=S(=O)(Nc1cccc(F)n1)c1ccc2c(c1)CCC2c1ccc(C(F)(F)F)cc1C1(CF)CNC1.

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

The InChIKey is BKMWTDAWXAPRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F5N3O2S/c26-12-24(13-31-14-24)21-11-16(25(28,29)30)5-8-20(21)19-7-4-15-10-17(6-9-18(15)19)36(34,35)33-23-3-1-2-22(27)32-23/h1-3,5-6,8-11,19,31H,4,7,12-14H2,(H,32,33).

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

1-[2-[3-(fluoromethyl)azetidin-3-yl]-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-2,3-dihydro-1H-indene-5-sulfonamide has a molecular weight of 523.53 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(fluoromethyl)azetidin-3-yl]-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-2,3-dihydro-1H-indene-5-sulfonamide is sourced from PubChem (CID 135324925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).