[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-[(5-methylsulfonyl-2-phenyl-3-pyridinyl)amino]methanol

C24H20F4N4O3S — CID 129076225

About [2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-[(5-methylsulfonyl-2-phenyl-3-pyridinyl)amino]methanol

[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-[(5-methylsulfonyl-2-phenyl-3-pyridinyl)amino]methanol (PubChem CID 129076225) has the molecular formula C24H20F4N4O3S and a molecular weight of 520.51 g/mol. Its IUPAC name is [2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-[(5-methylsulfonyl-2-phenyl-3-pyridinyl)amino]methanol.

Molecular Properties

• Compound Name: [2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-[(5-methylsulfonyl-2-phenyl-3-pyridinyl)amino]methanol
• PubChem CID: 129076225
• Molecular Formula: C24H20F4N4O3S
• Molecular Weight: 520.51 g/mol
• Exact Mass: 520.12
• IUPAC Name: [2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-[(5-methylsulfonyl-2-phenyl-3-pyridinyl)amino]methanol
• SMILES: Cn1ccc(-c2cc(C(O)Nc3cc(S(C)(=O)=O)cnc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
• InChI: InChI=1S/C24H20F4N4O3S/c1-32-9-8-20(31-32)16-11-17(19(25)12-18(16)24(26,27)28)23(33)30-21-10-15(36(2,34)35)13-29-22(21)14-6-4-3-5-7-14/h3-13,23,30,33H,1-2H3
• InChIKey: QFASPGAGSJQLFD-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 97.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.51
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-[(5-methylsulfonyl-2-phenyl-3-pyridinyl)amino]methanol?

The IUPAC name of [2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-[(5-methylsulfonyl-2-phenyl-3-pyridinyl)amino]methanol (CID 129076225) is [2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-[(5-methylsulfonyl-2-phenyl-3-pyridinyl)amino]methanol.

What is the SMILES notation for [2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-[(5-methylsulfonyl-2-phenyl-3-pyridinyl)amino]methanol?

The canonical SMILES for [2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-[(5-methylsulfonyl-2-phenyl-3-pyridinyl)amino]methanol is Cn1ccc(-c2cc(C(O)Nc3cc(S(C)(=O)=O)cnc3-c3ccccc3)c(F)cc2C(F)(F)F)n1.

What is the InChIKey of [2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-[(5-methylsulfonyl-2-phenyl-3-pyridinyl)amino]methanol?

The InChIKey is QFASPGAGSJQLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N4O3S/c1-32-9-8-20(31-32)16-11-17(19(25)12-18(16)24(26,27)28)23(33)30-21-10-15(36(2,34)35)13-29-22(21)14-6-4-3-5-7-14/h3-13,23,30,33H,1-2H3.

What are the key properties of [2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-[(5-methylsulfonyl-2-phenyl-3-pyridinyl)amino]methanol?

[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-[(5-methylsulfonyl-2-phenyl-3-pyridinyl)amino]methanol has a molecular weight of 520.51 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-[(5-methylsulfonyl-2-phenyl-3-pyridinyl)amino]methanol is sourced from PubChem (CID 129076225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).