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

C28H24ClFN4O4 — CID 123477038

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

3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 123477038) has the molecular formula C28H24ClFN4O4 and a molecular weight of 534.98 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide
• PubChem CID: 123477038
• Molecular Formula: C28H24ClFN4O4
• Molecular Weight: 534.98 g/mol
• Exact Mass: 534.15
• IUPAC Name: 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide
• SMILES: Nc1ccc(C=CC(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCOCC5)c(F)c4)cc(Cl)c3o2)cn1
• InChI: InChI=1S/C28H24ClFN4O4/c29-23-13-19(18-3-4-22(24(30)14-18)28(36)34-7-9-37-10-8-34)11-20-12-21(38-27(20)23)16-33-26(35)6-2-17-1-5-25(31)32-15-17/h1-6,11-15H,7-10,16H2,(H2,31,32)(H,33,35)
• InChIKey: DKXMTUVJVRNBDD-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 110.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.98
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-chloro-5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide?

The IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 123477038) is 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide.

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

The canonical SMILES for 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(C=CC(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCOCC5)c(F)c4)cc(Cl)c3o2)cn1.

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

The InChIKey is DKXMTUVJVRNBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN4O4/c29-23-13-19(18-3-4-22(24(30)14-18)28(36)34-7-9-37-10-8-34)11-20-12-21(38-27(20)23)16-33-26(35)6-2-17-1-5-25(31)32-15-17/h1-6,11-15H,7-10,16H2,(H2,31,32)(H,33,35).

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

3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 534.98 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 123477038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).