(E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[5-(2-ethoxyethoxy)pyrazin-2-yl]prop-2-enamide

C25H29F2N3O5S — CID 66880429

About (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[5-(2-ethoxyethoxy)pyrazin-2-yl]prop-2-enamide

(E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[5-(2-ethoxyethoxy)pyrazin-2-yl]prop-2-enamide (PubChem CID 66880429) has the molecular formula C25H29F2N3O5S and a molecular weight of 521.59 g/mol. Its IUPAC name is (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[5-(2-ethoxyethoxy)pyrazin-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[5-(2-ethoxyethoxy)pyrazin-2-yl]prop-2-enamide
• PubChem CID: 66880429
• Molecular Formula: C25H29F2N3O5S
• Molecular Weight: 521.59 g/mol
• Exact Mass: 521.18
• IUPAC Name: (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[5-(2-ethoxyethoxy)pyrazin-2-yl]prop-2-enamide
• SMILES: CCOCCOc1cnc(NC(=O)/C(=C/C2CC(F)C(F)C2)c2ccc(S(=O)(=O)C3CC3)cc2)cn1
• InChI: InChI=1S/C25H29F2N3O5S/c1-2-34-9-10-35-24-15-28-23(14-29-24)30-25(31)20(11-16-12-21(26)22(27)13-16)17-3-5-18(6-4-17)36(32,33)19-7-8-19/h3-6,11,14-16,19,21-22H,2,7-10,12-13H2,1H3,(H,28,30,31)/b20-11+
• InChIKey: UOUPVBLGTQYYFY-RGVLZGJSSA-N
• XLogP: 3.94
• TPSA: 107.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.59
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[5-(2-ethoxyethoxy)pyrazin-2-yl]prop-2-enamide?

The IUPAC name of (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[5-(2-ethoxyethoxy)pyrazin-2-yl]prop-2-enamide (CID 66880429) is (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[5-(2-ethoxyethoxy)pyrazin-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[5-(2-ethoxyethoxy)pyrazin-2-yl]prop-2-enamide?

The canonical SMILES for (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[5-(2-ethoxyethoxy)pyrazin-2-yl]prop-2-enamide is CCOCCOc1cnc(NC(=O)/C(=C/C2CC(F)C(F)C2)c2ccc(S(=O)(=O)C3CC3)cc2)cn1.

What is the InChIKey of (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[5-(2-ethoxyethoxy)pyrazin-2-yl]prop-2-enamide?

The InChIKey is UOUPVBLGTQYYFY-RGVLZGJSSA-N. The full InChI is InChI=1S/C25H29F2N3O5S/c1-2-34-9-10-35-24-15-28-23(14-29-24)30-25(31)20(11-16-12-21(26)22(27)13-16)17-3-5-18(6-4-17)36(32,33)19-7-8-19/h3-6,11,14-16,19,21-22H,2,7-10,12-13H2,1H3,(H,28,30,31)/b20-11+.

What are the key properties of (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[5-(2-ethoxyethoxy)pyrazin-2-yl]prop-2-enamide?

(E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[5-(2-ethoxyethoxy)pyrazin-2-yl]prop-2-enamide has a molecular weight of 521.59 g/mol, XLogP of 3.94, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-[5-(2-ethoxyethoxy)pyrazin-2-yl]prop-2-enamide is sourced from PubChem (CID 66880429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).