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

C₁₇H₁₅ClF₄N₄OS — CID 155024462

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

(3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide (PubChem CID 155024462) has the molecular formula C₁₇H₁₅ClF₄N₄OS and a molecular weight of 434.85 g/mol. Its IUPAC name is (3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide
• PubChem CID: 155024462
• Molecular Formula: C₁₇H₁₅ClF₄N₄OS
• Molecular Weight: 434.85 g/mol
• Exact Mass: 434.06
• IUPAC Name: (3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide
• SMILES: CN1C[C@H](c2cc(Cl)nn2C)[C@@H](C(=O)Nc2cccc(F)c2C(F)(F)F)C1=S
• InChI: InChI=1S/C17H15ClF4N4OS/c1-25-7-8(11-6-12(18)24-26(11)2)13(16(25)28)15(27)23-10-5-3-4-9(19)14(10)17(20,21)22/h3-6,8,13H,7H2,1-2H3,(H,23,27)/t8-,13+/m1/s1
• InChIKey: VWVCILUEDBRMNT-OQPBUACISA-N
• XLogP: 3.84
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.85
LogP ≤ 5	3.84
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,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide?

The IUPAC name of (3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide (CID 155024462) is (3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide.

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

The canonical SMILES for (3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide is CN1C[C@H](c2cc(Cl)nn2C)[C@@H](C(=O)Nc2cccc(F)c2C(F)(F)F)C1=S.

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

The InChIKey is VWVCILUEDBRMNT-OQPBUACISA-N. The full InChI is InChI=1S/C17H15ClF4N4OS/c1-25-7-8(11-6-12(18)24-26(11)2)13(16(25)28)15(27)23-10-5-3-4-9(19)14(10)17(20,21)22/h3-6,8,13H,7H2,1-2H3,(H,23,27)/t8-,13+/m1/s1.

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

(3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide has a molecular weight of 434.85 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide is sourced from PubChem (CID 155024462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155024462 — identifiers, structure, computed properties (public domain)

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