(Z,2E)-4-amino-2-ethylidene-5,5-difluoro-N-[3-[2-[3-(fluoromethyl)oxetan-3-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]hex-3-enamide

C26H30F3N3O4 — CID 138615443

About (Z,2E)-4-amino-2-ethylidene-5,5-difluoro-N-[3-[2-[3-(fluoromethyl)oxetan-3-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]hex-3-enamide

(Z,2E)-4-amino-2-ethylidene-5,5-difluoro-N-[3-[2-[3-(fluoromethyl)oxetan-3-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]hex-3-enamide (PubChem CID 138615443) has the molecular formula C26H30F3N3O4 and a molecular weight of 505.54 g/mol. Its IUPAC name is (Z,2E)-4-amino-2-ethylidene-5,5-difluoro-N-[3-[2-[3-(fluoromethyl)oxetan-3-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]hex-3-enamide.

Molecular Properties

• Compound Name: (Z,2E)-4-amino-2-ethylidene-5,5-difluoro-N-[3-[2-[3-(fluoromethyl)oxetan-3-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]hex-3-enamide
• PubChem CID: 138615443
• Molecular Formula: C26H30F3N3O4
• Molecular Weight: 505.54 g/mol
• Exact Mass: 505.22
• IUPAC Name: (Z,2E)-4-amino-2-ethylidene-5,5-difluoro-N-[3-[2-[3-(fluoromethyl)oxetan-3-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]hex-3-enamide
• SMILES: C/C=C(\C=C(/N)C(C)(F)F)C(=O)Nc1ccc(C)c(-c2cc(OCCO)nc(C3(CF)COC3)c2)c1
• InChI: InChI=1S/C26H30F3N3O4/c1-4-17(9-21(30)25(3,28)29)24(34)31-19-6-5-16(2)20(12-19)18-10-22(26(13-27)14-35-15-26)32-23(11-18)36-8-7-33/h4-6,9-12,33H,7-8,13-15,30H2,1-3H3,(H,31,34)/b17-4+,21-9-
• InChIKey: HIKYFTCZAHKYQD-NKDMUAFXSA-N
• XLogP: 4.05
• TPSA: 106.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.54
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z,2E)-4-amino-2-ethylidene-5,5-difluoro-N-[3-[2-[3-(fluoromethyl)oxetan-3-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]hex-3-enamide?

The IUPAC name of (Z,2E)-4-amino-2-ethylidene-5,5-difluoro-N-[3-[2-[3-(fluoromethyl)oxetan-3-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]hex-3-enamide (CID 138615443) is (Z,2E)-4-amino-2-ethylidene-5,5-difluoro-N-[3-[2-[3-(fluoromethyl)oxetan-3-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]hex-3-enamide.

What is the SMILES notation for (Z,2E)-4-amino-2-ethylidene-5,5-difluoro-N-[3-[2-[3-(fluoromethyl)oxetan-3-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]hex-3-enamide?

The canonical SMILES for (Z,2E)-4-amino-2-ethylidene-5,5-difluoro-N-[3-[2-[3-(fluoromethyl)oxetan-3-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]hex-3-enamide is C/C=C(\C=C(/N)C(C)(F)F)C(=O)Nc1ccc(C)c(-c2cc(OCCO)nc(C3(CF)COC3)c2)c1.

What is the InChIKey of (Z,2E)-4-amino-2-ethylidene-5,5-difluoro-N-[3-[2-[3-(fluoromethyl)oxetan-3-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]hex-3-enamide?

The InChIKey is HIKYFTCZAHKYQD-NKDMUAFXSA-N. The full InChI is InChI=1S/C26H30F3N3O4/c1-4-17(9-21(30)25(3,28)29)24(34)31-19-6-5-16(2)20(12-19)18-10-22(26(13-27)14-35-15-26)32-23(11-18)36-8-7-33/h4-6,9-12,33H,7-8,13-15,30H2,1-3H3,(H,31,34)/b17-4+,21-9-.

What are the key properties of (Z,2E)-4-amino-2-ethylidene-5,5-difluoro-N-[3-[2-[3-(fluoromethyl)oxetan-3-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]hex-3-enamide?

(Z,2E)-4-amino-2-ethylidene-5,5-difluoro-N-[3-[2-[3-(fluoromethyl)oxetan-3-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]hex-3-enamide has a molecular weight of 505.54 g/mol, XLogP of 4.05, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,2E)-4-amino-2-ethylidene-5,5-difluoro-N-[3-[2-[3-(fluoromethyl)oxetan-3-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]hex-3-enamide is sourced from PubChem (CID 138615443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).