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

C27H23ClF2N4O3 — CID 90190789

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

(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 90190789) has the molecular formula C27H23ClF2N4O3 and a molecular weight of 524.96 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
• PubChem CID: 90190789
• Molecular Formula: C27H23ClF2N4O3
• Molecular Weight: 524.96 g/mol
• Exact Mass: 524.14
• IUPAC Name: (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
• SMILES: Nc1ccc(/C=C/C(=O)NCC2Cc3c(-c4ccc(C(=O)N5CC(F)(F)C5)cc4)ccc(Cl)c3O2)cn1
• InChI: InChI=1S/C27H23ClF2N4O3/c28-22-8-7-20(17-3-5-18(6-4-17)26(36)34-14-27(29,30)15-34)21-11-19(37-25(21)22)13-33-24(35)10-2-16-1-9-23(31)32-12-16/h1-10,12,19H,11,13-15H2,(H2,31,32)(H,33,35)/b10-2+
• InChIKey: YRUOIDLPUPWZIY-WTDSWWLTSA-N
• XLogP: 4.21
• TPSA: 97.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.96
LogP ≤ 5	4.21
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-4-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 90190789) is (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-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-4-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide?

The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(/C=C/C(=O)NCC2Cc3c(-c4ccc(C(=O)N5CC(F)(F)C5)cc4)ccc(Cl)c3O2)cn1.

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

The InChIKey is YRUOIDLPUPWZIY-WTDSWWLTSA-N. The full InChI is InChI=1S/C27H23ClF2N4O3/c28-22-8-7-20(17-3-5-18(6-4-17)26(36)34-14-27(29,30)15-34)21-11-19(37-25(21)22)13-33-24(35)10-2-16-1-9-23(31)32-12-16/h1-10,12,19H,11,13-15H2,(H2,31,32)(H,33,35)/b10-2+.

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

(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 524.96 g/mol, XLogP of 4.21, 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-4-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 90190789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).