(2S,4R)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile

C34H47F4N5O4S — CID 159406583

About (2S,4R)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile

(2S,4R)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile (PubChem CID 159406583) has the molecular formula C34H47F4N5O4S and a molecular weight of 697.84 g/mol. Its IUPAC name is (2S,4R)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: (2S,4R)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile
• PubChem CID: 159406583
• Molecular Formula: C34H47F4N5O4S
• Molecular Weight: 697.84 g/mol
• Exact Mass: 697.33
• IUPAC Name: (2S,4R)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile
• SMILES: CCCCCCCCCCNC1(C#N)CC1.Cc1cc(N2C[C@H](S(=O)(=O)c3ccc(F)cc3C(F)(F)F)C[C@H]2C(=O)O)n(C2CCC2)n1
• InChI: InChI=1S/C20H21F4N3O4S.C14H26N2/c1-11-7-18(27(25-11)13-3-2-4-13)26-10-14(9-16(26)19(28)29)32(30,31)17-6-5-12(21)8-15(17)20(22,23)24;1-2-3-4-5-6-7-8-9-12-16-14(13-15)10-11-14/h5-8,13-14,16H,2-4,9-10H2,1H3,(H,28,29);16H,2-12H2,1H3/t14-,16+;/m1./s1
• InChIKey: LOANZQNRZKAJMJ-XMZRARIVSA-N
• XLogP: 7.35
• TPSA: 128.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.84
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile?

The IUPAC name of (2S,4R)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile (CID 159406583) is (2S,4R)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile.

What is the SMILES notation for (2S,4R)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile?

The canonical SMILES for (2S,4R)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile is CCCCCCCCCCNC1(C#N)CC1.Cc1cc(N2C[C@H](S(=O)(=O)c3ccc(F)cc3C(F)(F)F)C[C@H]2C(=O)O)n(C2CCC2)n1.

What is the InChIKey of (2S,4R)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile?

The InChIKey is LOANZQNRZKAJMJ-XMZRARIVSA-N. The full InChI is InChI=1S/C20H21F4N3O4S.C14H26N2/c1-11-7-18(27(25-11)13-3-2-4-13)26-10-14(9-16(26)19(28)29)32(30,31)17-6-5-12(21)8-15(17)20(22,23)24;1-2-3-4-5-6-7-8-9-12-16-14(13-15)10-11-14/h5-8,13-14,16H,2-4,9-10H2,1H3,(H,28,29);16H,2-12H2,1H3/t14-,16+;/m1./s1.

What are the key properties of (2S,4R)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile?

(2S,4R)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile has a molecular weight of 697.84 g/mol, XLogP of 7.35, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile is sourced from PubChem (CID 159406583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).