[(E)-3-amino-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)prop-2-enylidene]-[5-[(1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]azanium

C26H37F3N7O4S+ — CID 172580091

About [(E)-3-amino-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)prop-2-enylidene]-[5-[(1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]azanium

[(E)-3-amino-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)prop-2-enylidene]-[5-[(1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]azanium (PubChem CID 172580091) has the molecular formula C26H37F3N7O4S+ and a molecular weight of 600.69 g/mol. Its IUPAC name is [(E)-3-amino-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)prop-2-enylidene]-[5-[(1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]azanium.

Molecular Properties

• Compound Name: [(E)-3-amino-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)prop-2-enylidene]-[5-[(1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]azanium
• PubChem CID: 172580091
• Molecular Formula: C26H37F3N7O4S+
• Molecular Weight: 600.69 g/mol
• Exact Mass: 600.26
• IUPAC Name: [(E)-3-amino-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)prop-2-enylidene]-[5-[(1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]azanium
• SMILES: Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(/[NH+]=C/C=C(\N)OCC(C)(C)C(F)(F)F)nc1N1C[C@@H](C)CC1(C)C
• InChI: InChI=1S/C26H36F3N7O4S/c1-16-12-25(5,6)36(13-16)22-18(23(37)34-41(38,39)19-14-35(7)33-17(19)2)8-9-21(32-22)31-11-10-20(30)40-15-24(3,4)26(27,28)29/h8-11,14,16H,12-13,15,30H2,1-7H3,(H,34,37)/p+1/b20-10+,31-11+/t16-/m0/s1
• InChIKey: HPFKVBSZBFEZBO-AINDBILMSA-O
• XLogP: 2.06
• TPSA: 146.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.69
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-3-amino-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)prop-2-enylidene]-[5-[(1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]azanium?

The IUPAC name of [(E)-3-amino-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)prop-2-enylidene]-[5-[(1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]azanium (CID 172580091) is [(E)-3-amino-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)prop-2-enylidene]-[5-[(1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]azanium.

What is the SMILES notation for [(E)-3-amino-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)prop-2-enylidene]-[5-[(1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]azanium?

The canonical SMILES for [(E)-3-amino-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)prop-2-enylidene]-[5-[(1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]azanium is Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(/[NH+]=C/C=C(\N)OCC(C)(C)C(F)(F)F)nc1N1C[C@@H](C)CC1(C)C.

What is the InChIKey of [(E)-3-amino-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)prop-2-enylidene]-[5-[(1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]azanium?

The InChIKey is HPFKVBSZBFEZBO-AINDBILMSA-O. The full InChI is InChI=1S/C26H36F3N7O4S/c1-16-12-25(5,6)36(13-16)22-18(23(37)34-41(38,39)19-14-35(7)33-17(19)2)8-9-21(32-22)31-11-10-20(30)40-15-24(3,4)26(27,28)29/h8-11,14,16H,12-13,15,30H2,1-7H3,(H,34,37)/p+1/b20-10+,31-11+/t16-/m0/s1.

What are the key properties of [(E)-3-amino-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)prop-2-enylidene]-[5-[(1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]azanium?

[(E)-3-amino-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)prop-2-enylidene]-[5-[(1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]azanium has a molecular weight of 600.69 g/mol, XLogP of 2.06, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-3-amino-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)prop-2-enylidene]-[5-[(1,3-dimethylpyrazol-4-yl)sulfonylcarbamoyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]azanium is sourced from PubChem (CID 172580091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).