2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetyl chloride;3-[[2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetyl]sulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide;N,N,1-trimethyl-3-sulfamoylpyrazole-5-carboxamide

C46H53ClF2N10O8S2 — CID 161318662

About 2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetyl chloride;3-[[2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetyl]sulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide;N,N,1-trimethyl-3-sulfamoylpyrazole-5-carboxamide

2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetyl chloride;3-[[2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetyl]sulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide;N,N,1-trimethyl-3-sulfamoylpyrazole-5-carboxamide (PubChem CID 161318662) has the molecular formula C46H53ClF2N10O8S2 and a molecular weight of 1011.57 g/mol. Its IUPAC name is 2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetyl chloride;3-[[2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetyl]sulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide;N,N,1-trimethyl-3-sulfamoylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetyl chloride;3-[[2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetyl]sulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide;N,N,1-trimethyl-3-sulfamoylpyrazole-5-carboxamide
• PubChem CID: 161318662
• Molecular Formula: C46H53ClF2N10O8S2
• Molecular Weight: 1011.57 g/mol
• Exact Mass: 1010.31
• IUPAC Name: 2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetyl chloride;3-[[2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetyl]sulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide;N,N,1-trimethyl-3-sulfamoylpyrazole-5-carboxamide
• SMILES: CC(C)c1cc(F)cc(-c2cccnc2)c1CC(=O)Cl.CC(C)c1cc(F)cc(-c2cccnc2)c1CC(=O)NS(=O)(=O)c1cc(C(=O)N(C)C)n(C)n1.CN(C)C(=O)c1cc(S(N)(=O)=O)nn1C
• InChI: InChI=1S/C23H26FN5O4S.C16H15ClFNO.C7H12N4O3S/c1-14(2)17-9-16(24)10-18(15-7-6-8-25-13-15)19(17)11-21(30)27-34(32,33)22-12-20(29(5)26-22)23(31)28(3)4;1-10(2)13-6-12(18)7-14(15(13)8-16(17)20)11-4-3-5-19-9-11;1-10(2)7(12)5-4-6(9-11(5)3)15(8,13)14/h6-10,12-14H,11H2,1-5H3,(H,27,30);3-7,9-10H,8H2,1-2H3;4H,1-3H3,(H2,8,13,14)
• InChIKey: VJVNYJYCJLGRIC-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 242.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.57
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetyl chloride;3-[[2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetyl]sulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide;N,N,1-trimethyl-3-sulfamoylpyrazole-5-carboxamide?

The IUPAC name of 2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetyl chloride;3-[[2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetyl]sulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide;N,N,1-trimethyl-3-sulfamoylpyrazole-5-carboxamide (CID 161318662) is 2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetyl chloride;3-[[2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetyl]sulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide;N,N,1-trimethyl-3-sulfamoylpyrazole-5-carboxamide.

What is the SMILES notation for 2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetyl chloride;3-[[2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetyl]sulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide;N,N,1-trimethyl-3-sulfamoylpyrazole-5-carboxamide?

The canonical SMILES for 2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetyl chloride;3-[[2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetyl]sulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide;N,N,1-trimethyl-3-sulfamoylpyrazole-5-carboxamide is CC(C)c1cc(F)cc(-c2cccnc2)c1CC(=O)Cl.CC(C)c1cc(F)cc(-c2cccnc2)c1CC(=O)NS(=O)(=O)c1cc(C(=O)N(C)C)n(C)n1.CN(C)C(=O)c1cc(S(N)(=O)=O)nn1C.

What is the InChIKey of 2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetyl chloride;3-[[2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetyl]sulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide;N,N,1-trimethyl-3-sulfamoylpyrazole-5-carboxamide?

The InChIKey is VJVNYJYCJLGRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O4S.C16H15ClFNO.C7H12N4O3S/c1-14(2)17-9-16(24)10-18(15-7-6-8-25-13-15)19(17)11-21(30)27-34(32,33)22-12-20(29(5)26-22)23(31)28(3)4;1-10(2)13-6-12(18)7-14(15(13)8-16(17)20)11-4-3-5-19-9-11;1-10(2)7(12)5-4-6(9-11(5)3)15(8,13)14/h6-10,12-14H,11H2,1-5H3,(H,27,30);3-7,9-10H,8H2,1-2H3;4H,1-3H3,(H2,8,13,14).

What are the key properties of 2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetyl chloride;3-[[2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetyl]sulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide;N,N,1-trimethyl-3-sulfamoylpyrazole-5-carboxamide?

2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetyl chloride;3-[[2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetyl]sulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide;N,N,1-trimethyl-3-sulfamoylpyrazole-5-carboxamide has a molecular weight of 1011.57 g/mol, XLogP of 5.58, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetyl chloride;3-[[2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetyl]sulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide;N,N,1-trimethyl-3-sulfamoylpyrazole-5-carboxamide is sourced from PubChem (CID 161318662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).