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

C26H22ClF2N5O3 — CID 122441198

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

(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 122441198) has the molecular formula C26H22ClF2N5O3 and a molecular weight of 525.94 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(3,3-difluoroazetidine-1-carbonyl)-2-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-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
• PubChem CID: 122441198
• Molecular Formula: C26H22ClF2N5O3
• Molecular Weight: 525.94 g/mol
• Exact Mass: 525.14
• IUPAC Name: (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
• SMILES: Nc1ccc(/C=C/C(=O)NCC2Cc3cc(-c4ccc(C(=O)N5CC(F)(F)C5)cn4)cc(Cl)c3O2)cn1
• InChI: InChI=1S/C26H22ClF2N5O3/c27-20-9-17(21-4-3-16(11-31-21)25(36)34-13-26(28,29)14-34)7-18-8-19(37-24(18)20)12-33-23(35)6-2-15-1-5-22(30)32-10-15/h1-7,9-11,19H,8,12-14H2,(H2,30,32)(H,33,35)/b6-2+
• InChIKey: BSFAMIHGALMZJS-QHHAFSJGSA-N
• XLogP: 3.60
• TPSA: 110.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.94
LogP ≤ 5	3.60
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 (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(3,3-difluoroazetidine-1-carbonyl)-2-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-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 122441198) is (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(3,3-difluoroazetidine-1-carbonyl)-2-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-(3,3-difluoroazetidine-1-carbonyl)-2-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-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(/C=C/C(=O)NCC2Cc3cc(-c4ccc(C(=O)N5CC(F)(F)C5)cn4)cc(Cl)c3O2)cn1.

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

The InChIKey is BSFAMIHGALMZJS-QHHAFSJGSA-N. The full InChI is InChI=1S/C26H22ClF2N5O3/c27-20-9-17(21-4-3-16(11-31-21)25(36)34-13-26(28,29)14-34)7-18-8-19(37-24(18)20)12-33-23(35)6-2-15-1-5-22(30)32-10-15/h1-7,9-11,19H,8,12-14H2,(H2,30,32)(H,33,35)/b6-2+.

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

(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 525.94 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 122441198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).