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

C27H21ClF4N4O3 — CID 122441232

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

(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)-3,5-difluorophenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 122441232) has the molecular formula C27H21ClF4N4O3 and a molecular weight of 560.94 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)-3,5-difluorophenyl]-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-[4-(3,3-difluoroazetidine-1-carbonyl)-3,5-difluorophenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
• PubChem CID: 122441232
• Molecular Formula: C27H21ClF4N4O3
• Molecular Weight: 560.94 g/mol
• Exact Mass: 560.12
• IUPAC Name: (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)-3,5-difluorophenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
• SMILES: Nc1ccc(/C=C/C(=O)NCC2Cc3cc(-c4cc(F)c(C(=O)N5CC(F)(F)C5)c(F)c4)cc(Cl)c3O2)cn1
• InChI: InChI=1S/C27H21ClF4N4O3/c28-19-7-15(16-8-20(29)24(21(30)9-16)26(38)36-12-27(31,32)13-36)5-17-6-18(39-25(17)19)11-35-23(37)4-2-14-1-3-22(33)34-10-14/h1-5,7-10,18H,6,11-13H2,(H2,33,34)(H,35,37)/b4-2+
• InChIKey: BGVGZADNUSLPGE-DUXPYHPUSA-N
• XLogP: 4.49
• TPSA: 97.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.94
LogP ≤ 5	4.49
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-[[7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)-3,5-difluorophenyl]-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-[4-(3,3-difluoroazetidine-1-carbonyl)-3,5-difluorophenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 122441232) is (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)-3,5-difluorophenyl]-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-[4-(3,3-difluoroazetidine-1-carbonyl)-3,5-difluorophenyl]-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-[4-(3,3-difluoroazetidine-1-carbonyl)-3,5-difluorophenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(/C=C/C(=O)NCC2Cc3cc(-c4cc(F)c(C(=O)N5CC(F)(F)C5)c(F)c4)cc(Cl)c3O2)cn1.

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

The InChIKey is BGVGZADNUSLPGE-DUXPYHPUSA-N. The full InChI is InChI=1S/C27H21ClF4N4O3/c28-19-7-15(16-8-20(29)24(21(30)9-16)26(38)36-12-27(31,32)13-36)5-17-6-18(39-25(17)19)11-35-23(37)4-2-14-1-3-22(33)34-10-14/h1-5,7-10,18H,6,11-13H2,(H2,33,34)(H,35,37)/b4-2+.

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

(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)-3,5-difluorophenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 560.94 g/mol, XLogP of 4.49, 6 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-[[7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)-3,5-difluorophenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 122441232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).