3-(6-amino-3-pyridinyl)-N-[[7-(4-fluorophenyl)-5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]prop-2-enamide

C33H28FN5O4 — CID 123374335

About 3-(6-amino-3-pyridinyl)-N-[[7-(4-fluorophenyl)-5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]prop-2-enamide

3-(6-amino-3-pyridinyl)-N-[[7-(4-fluorophenyl)-5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 123374335) has the molecular formula C33H28FN5O4 and a molecular weight of 577.62 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-N-[[7-(4-fluorophenyl)-5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(6-amino-3-pyridinyl)-N-[[7-(4-fluorophenyl)-5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]prop-2-enamide
• PubChem CID: 123374335
• Molecular Formula: C33H28FN5O4
• Molecular Weight: 577.62 g/mol
• Exact Mass: 577.21
• IUPAC Name: 3-(6-amino-3-pyridinyl)-N-[[7-(4-fluorophenyl)-5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]prop-2-enamide
• SMILES: Nc1ccc(C=CC(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCOCC5)cn4)cc(-c4ccc(F)cc4)c3o2)cn1
• InChI: InChI=1S/C33H28FN5O4/c34-26-6-3-22(4-7-26)28-17-24(29-8-5-23(19-36-29)33(41)39-11-13-42-14-12-39)15-25-16-27(43-32(25)28)20-38-31(40)10-2-21-1-9-30(35)37-18-21/h1-10,15-19H,11-14,20H2,(H2,35,37)(H,38,40)
• InChIKey: ALADSVGVPDMURJ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 123.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.62
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[7-(4-fluorophenyl)-5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]prop-2-enamide?

The IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[7-(4-fluorophenyl)-5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 123374335) is 3-(6-amino-3-pyridinyl)-N-[[7-(4-fluorophenyl)-5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]prop-2-enamide.

What is the SMILES notation for 3-(6-amino-3-pyridinyl)-N-[[7-(4-fluorophenyl)-5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]prop-2-enamide?

The canonical SMILES for 3-(6-amino-3-pyridinyl)-N-[[7-(4-fluorophenyl)-5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(C=CC(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCOCC5)cn4)cc(-c4ccc(F)cc4)c3o2)cn1.

What is the InChIKey of 3-(6-amino-3-pyridinyl)-N-[[7-(4-fluorophenyl)-5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]prop-2-enamide?

The InChIKey is ALADSVGVPDMURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN5O4/c34-26-6-3-22(4-7-26)28-17-24(29-8-5-23(19-36-29)33(41)39-11-13-42-14-12-39)15-25-16-27(43-32(25)28)20-38-31(40)10-2-21-1-9-30(35)37-18-21/h1-10,15-19H,11-14,20H2,(H2,35,37)(H,38,40).

What are the key properties of 3-(6-amino-3-pyridinyl)-N-[[7-(4-fluorophenyl)-5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]prop-2-enamide?

3-(6-amino-3-pyridinyl)-N-[[7-(4-fluorophenyl)-5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 577.62 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-amino-3-pyridinyl)-N-[[7-(4-fluorophenyl)-5-[5-(morpholine-4-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 123374335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).