5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]urea;2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylaniline

C43H62F2N14O5S2 — CID 161464819

About 5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]urea;2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylaniline

5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]urea;2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylaniline (PubChem CID 161464819) has the molecular formula C43H62F2N14O5S2 and a molecular weight of 957.19 g/mol. Its IUPAC name is 5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]urea;2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylaniline.

Molecular Properties

• Compound Name: 5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]urea;2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylaniline
• PubChem CID: 161464819
• Molecular Formula: C43H62F2N14O5S2
• Molecular Weight: 957.19 g/mol
• Exact Mass: 956.44
• IUPAC Name: 5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]urea;2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylaniline
• SMILES: CN(C)Cc1cc(S(N)(=O)=O)nn1C.Cc1cc(-c2cc(F)cc(C(C)C)c2N)n(C)n1.Cc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)c2cc(CN(C)C)n(C)n2)n(C)n1
• InChI: InChI=1S/C22H30FN7O3S.C14H18FN3.C7H14N4O2S/c1-13(2)17-9-15(23)10-18(19-8-14(3)25-30(19)7)21(17)24-22(31)27-34(32,33)20-11-16(12-28(4)5)29(6)26-20;1-8(2)11-6-10(15)7-12(14(11)16)13-5-9(3)17-18(13)4;1-10(2)5-6-4-7(9-11(6)3)14(8,12)13/h8-11,13H,12H2,1-7H3,(H2,24,27,31);5-8H,16H2,1-4H3;4H,5H2,1-3H3,(H2,8,12,13)
• InChIKey: WCHAPHQDQHJVDI-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 239.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.19
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]urea;2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylaniline?

The IUPAC name of 5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]urea;2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylaniline (CID 161464819) is 5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]urea;2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylaniline.

What is the SMILES notation for 5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]urea;2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylaniline?

The canonical SMILES for 5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]urea;2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylaniline is CN(C)Cc1cc(S(N)(=O)=O)nn1C.Cc1cc(-c2cc(F)cc(C(C)C)c2N)n(C)n1.Cc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)c2cc(CN(C)C)n(C)n2)n(C)n1.

What is the InChIKey of 5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]urea;2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylaniline?

The InChIKey is WCHAPHQDQHJVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN7O3S.C14H18FN3.C7H14N4O2S/c1-13(2)17-9-15(23)10-18(19-8-14(3)25-30(19)7)21(17)24-22(31)27-34(32,33)20-11-16(12-28(4)5)29(6)26-20;1-8(2)11-6-10(15)7-12(14(11)16)13-5-9(3)17-18(13)4;1-10(2)5-6-4-7(9-11(6)3)14(8,12)13/h8-11,13H,12H2,1-7H3,(H2,24,27,31);5-8H,16H2,1-4H3;4H,5H2,1-3H3,(H2,8,12,13).

What are the key properties of 5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]urea;2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylaniline?

5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]urea;2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylaniline has a molecular weight of 957.19 g/mol, XLogP of 5.33, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylphenyl]urea;2-(2,5-dimethylpyrazol-3-yl)-4-fluoro-6-propan-2-ylaniline is sourced from PubChem (CID 161464819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).