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

C27H25ClFN5O4 — CID 90190295

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

(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-fluoro-6-(morpholine-4-carbonyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 90190295) has the molecular formula C27H25ClFN5O4 and a molecular weight of 537.98 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-fluoro-6-(morpholine-4-carbonyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-fluoro-6-(morpholine-4-carbonyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
• PubChem CID: 90190295
• Molecular Formula: C27H25ClFN5O4
• Molecular Weight: 537.98 g/mol
• Exact Mass: 537.16
• IUPAC Name: (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-fluoro-6-(morpholine-4-carbonyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
• SMILES: Nc1ccc(/C=C/C(=O)NCC2Cc3cc(-c4cnc(C(=O)N5CCOCC5)c(F)c4)cc(Cl)c3O2)cn1
• InChI: InChI=1S/C27H25ClFN5O4/c28-21-11-17(19-12-22(29)25(33-14-19)27(36)34-5-7-37-8-6-34)9-18-10-20(38-26(18)21)15-32-24(35)4-2-16-1-3-23(30)31-13-16/h1-4,9,11-14,20H,5-8,10,15H2,(H2,30,31)(H,32,35)/b4-2+
• InChIKey: XVDAGFXRADNUCY-DUXPYHPUSA-N
• XLogP: 3.12
• TPSA: 119.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.98
LogP ≤ 5	3.12
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 (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-fluoro-6-(morpholine-4-carbonyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-fluoro-6-(morpholine-4-carbonyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 90190295) is (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-fluoro-6-(morpholine-4-carbonyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide.

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

The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-fluoro-6-(morpholine-4-carbonyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(/C=C/C(=O)NCC2Cc3cc(-c4cnc(C(=O)N5CCOCC5)c(F)c4)cc(Cl)c3O2)cn1.

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

The InChIKey is XVDAGFXRADNUCY-DUXPYHPUSA-N. The full InChI is InChI=1S/C27H25ClFN5O4/c28-21-11-17(19-12-22(29)25(33-14-19)27(36)34-5-7-37-8-6-34)9-18-10-20(38-26(18)21)15-32-24(35)4-2-16-1-3-23(30)31-13-16/h1-4,9,11-14,20H,5-8,10,15H2,(H2,30,31)(H,32,35)/b4-2+.

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

(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-fluoro-6-(morpholine-4-carbonyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 537.98 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-fluoro-6-(morpholine-4-carbonyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 90190295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).