(Z)-2-[[[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]methyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]prop-2-enimidoyl chloride

C21H19ClF5N5O3S — CID 162594785

About (Z)-2-[[[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]methyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]prop-2-enimidoyl chloride

(Z)-2-[[[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]methyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]prop-2-enimidoyl chloride (PubChem CID 162594785) has the molecular formula C21H19ClF5N5O3S and a molecular weight of 551.93 g/mol. Its IUPAC name is (Z)-2-[[[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]methyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]prop-2-enimidoyl chloride.

Molecular Properties

• Compound Name: (Z)-2-[[[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]methyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]prop-2-enimidoyl chloride
• PubChem CID: 162594785
• Molecular Formula: C21H19ClF5N5O3S
• Molecular Weight: 551.93 g/mol
• Exact Mass: 551.08
• IUPAC Name: (Z)-2-[[[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]methyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]prop-2-enimidoyl chloride
• SMILES: [H]/N=C(Cl)/C(=C\Nc1ccc(C(F)(F)F)nc1)CNC(=O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C21H19ClF5N5O3S/c22-19(28)12(8-29-15-3-6-18(30-10-15)21(25,26)27)9-31-20(33)17-7-14(24)11-32(17)36(34,35)16-4-1-13(23)2-5-16/h1-6,8,10,14,17,28-29H,7,9,11H2,(H,31,33)/b12-8-,28-19-/t14-,17+/m1/s1
• InChIKey: FSXHQLSRSKVLDR-BBWUDOECSA-N
• XLogP: 3.67
• TPSA: 115.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.93
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]methyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]prop-2-enimidoyl chloride?

The IUPAC name of (Z)-2-[[[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]methyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]prop-2-enimidoyl chloride (CID 162594785) is (Z)-2-[[[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]methyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]prop-2-enimidoyl chloride.

What is the SMILES notation for (Z)-2-[[[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]methyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]prop-2-enimidoyl chloride?

The canonical SMILES for (Z)-2-[[[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]methyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]prop-2-enimidoyl chloride is [H]/N=C(Cl)/C(=C\Nc1ccc(C(F)(F)F)nc1)CNC(=O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of (Z)-2-[[[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]methyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]prop-2-enimidoyl chloride?

The InChIKey is FSXHQLSRSKVLDR-BBWUDOECSA-N. The full InChI is InChI=1S/C21H19ClF5N5O3S/c22-19(28)12(8-29-15-3-6-18(30-10-15)21(25,26)27)9-31-20(33)17-7-14(24)11-32(17)36(34,35)16-4-1-13(23)2-5-16/h1-6,8,10,14,17,28-29H,7,9,11H2,(H,31,33)/b12-8-,28-19-/t14-,17+/m1/s1.

What are the key properties of (Z)-2-[[[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]methyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]prop-2-enimidoyl chloride?

(Z)-2-[[[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]methyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]prop-2-enimidoyl chloride has a molecular weight of 551.93 g/mol, XLogP of 3.67, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[[[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]methyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]amino]prop-2-enimidoyl chloride is sourced from PubChem (CID 162594785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).