(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4-fluoro-4-methylpiperidine-1-carbonyl)phenyl]-7-(2,4,6-trifluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide

C36H30F4N4O3 — CID 163600868

About (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4-fluoro-4-methylpiperidine-1-carbonyl)phenyl]-7-(2,4,6-trifluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4-fluoro-4-methylpiperidine-1-carbonyl)phenyl]-7-(2,4,6-trifluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 163600868) has the molecular formula C36H30F4N4O3 and a molecular weight of 642.65 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4-fluoro-4-methylpiperidine-1-carbonyl)phenyl]-7-(2,4,6-trifluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4-fluoro-4-methylpiperidine-1-carbonyl)phenyl]-7-(2,4,6-trifluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
• PubChem CID: 163600868
• Molecular Formula: C36H30F4N4O3
• Molecular Weight: 642.65 g/mol
• Exact Mass: 642.23
• IUPAC Name: (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4-fluoro-4-methylpiperidine-1-carbonyl)phenyl]-7-(2,4,6-trifluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
• SMILES: CC1(F)CCN(C(=O)c2ccc(-c3cc(-c4c(F)cc(F)cc4F)c4oc(CNC(=O)/C=C/c5ccc(N)nc5)cc4c3)cc2)CC1
• InChI: InChI=1S/C36H30F4N4O3/c1-36(40)10-12-44(13-11-36)35(46)23-6-4-22(5-7-23)24-14-25-15-27(20-43-32(45)9-3-21-2-8-31(41)42-19-21)47-34(25)28(16-24)33-29(38)17-26(37)18-30(33)39/h2-9,14-19H,10-13,20H2,1H3,(H2,41,42)(H,43,45)/b9-3+
• InChIKey: GXNLSYPQCMRKBF-YCRREMRBSA-N
• XLogP: 7.46
• TPSA: 101.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.65
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4-fluoro-4-methylpiperidine-1-carbonyl)phenyl]-7-(2,4,6-trifluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4-fluoro-4-methylpiperidine-1-carbonyl)phenyl]-7-(2,4,6-trifluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 163600868) is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4-fluoro-4-methylpiperidine-1-carbonyl)phenyl]-7-(2,4,6-trifluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4-fluoro-4-methylpiperidine-1-carbonyl)phenyl]-7-(2,4,6-trifluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?

The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4-fluoro-4-methylpiperidine-1-carbonyl)phenyl]-7-(2,4,6-trifluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is CC1(F)CCN(C(=O)c2ccc(-c3cc(-c4c(F)cc(F)cc4F)c4oc(CNC(=O)/C=C/c5ccc(N)nc5)cc4c3)cc2)CC1.

What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4-fluoro-4-methylpiperidine-1-carbonyl)phenyl]-7-(2,4,6-trifluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?

The InChIKey is GXNLSYPQCMRKBF-YCRREMRBSA-N. The full InChI is InChI=1S/C36H30F4N4O3/c1-36(40)10-12-44(13-11-36)35(46)23-6-4-22(5-7-23)24-14-25-15-27(20-43-32(45)9-3-21-2-8-31(41)42-19-21)47-34(25)28(16-24)33-29(38)17-26(37)18-30(33)39/h2-9,14-19H,10-13,20H2,1H3,(H2,41,42)(H,43,45)/b9-3+.

What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4-fluoro-4-methylpiperidine-1-carbonyl)phenyl]-7-(2,4,6-trifluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4-fluoro-4-methylpiperidine-1-carbonyl)phenyl]-7-(2,4,6-trifluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 642.65 g/mol, XLogP of 7.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4-fluoro-4-methylpiperidine-1-carbonyl)phenyl]-7-(2,4,6-trifluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 163600868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).