(3S,4S)-4-(3-bromo-5-chloro-1-methylpyrazol-4-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide

C17H14BrClF4N4OS — CID 155024469

About (3S,4S)-4-(3-bromo-5-chloro-1-methylpyrazol-4-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide

(3S,4S)-4-(3-bromo-5-chloro-1-methylpyrazol-4-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide (PubChem CID 155024469) has the molecular formula C17H14BrClF4N4OS and a molecular weight of 513.74 g/mol. Its IUPAC name is (3S,4S)-4-(3-bromo-5-chloro-1-methylpyrazol-4-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4S)-4-(3-bromo-5-chloro-1-methylpyrazol-4-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide
• PubChem CID: 155024469
• Molecular Formula: C17H14BrClF4N4OS
• Molecular Weight: 513.74 g/mol
• Exact Mass: 511.97
• IUPAC Name: (3S,4S)-4-(3-bromo-5-chloro-1-methylpyrazol-4-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide
• SMILES: CN1C[C@H](c2c(Br)nn(C)c2Cl)[C@@H](C(=O)Nc2cccc(F)c2C(F)(F)F)C1=S
• InChI: InChI=1S/C17H14BrClF4N4OS/c1-26-6-7(10-13(18)25-27(2)14(10)19)11(16(26)29)15(28)24-9-5-3-4-8(20)12(9)17(21,22)23/h3-5,7,11H,6H2,1-2H3,(H,24,28)/t7-,11+/m1/s1
• InChIKey: RGQTWEMARSTKKA-HQJQHLMTSA-N
• XLogP: 4.61
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.74
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(3-bromo-5-chloro-1-methylpyrazol-4-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide?

The IUPAC name of (3S,4S)-4-(3-bromo-5-chloro-1-methylpyrazol-4-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide (CID 155024469) is (3S,4S)-4-(3-bromo-5-chloro-1-methylpyrazol-4-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide.

What is the SMILES notation for (3S,4S)-4-(3-bromo-5-chloro-1-methylpyrazol-4-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide?

The canonical SMILES for (3S,4S)-4-(3-bromo-5-chloro-1-methylpyrazol-4-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide is CN1C[C@H](c2c(Br)nn(C)c2Cl)[C@@H](C(=O)Nc2cccc(F)c2C(F)(F)F)C1=S.

What is the InChIKey of (3S,4S)-4-(3-bromo-5-chloro-1-methylpyrazol-4-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide?

The InChIKey is RGQTWEMARSTKKA-HQJQHLMTSA-N. The full InChI is InChI=1S/C17H14BrClF4N4OS/c1-26-6-7(10-13(18)25-27(2)14(10)19)11(16(26)29)15(28)24-9-5-3-4-8(20)12(9)17(21,22)23/h3-5,7,11H,6H2,1-2H3,(H,24,28)/t7-,11+/m1/s1.

What are the key properties of (3S,4S)-4-(3-bromo-5-chloro-1-methylpyrazol-4-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide?

(3S,4S)-4-(3-bromo-5-chloro-1-methylpyrazol-4-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide has a molecular weight of 513.74 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-4-(3-bromo-5-chloro-1-methylpyrazol-4-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide is sourced from PubChem (CID 155024469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).