(E)-1-(6-amino-3-pyridinyl)-5-[7-(5-chloro-2-methoxyphenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one

C37H32ClF2N3O4 — CID 157222722

About (E)-1-(6-amino-3-pyridinyl)-5-[7-(5-chloro-2-methoxyphenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one

(E)-1-(6-amino-3-pyridinyl)-5-[7-(5-chloro-2-methoxyphenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one (PubChem CID 157222722) has the molecular formula C37H32ClF2N3O4 and a molecular weight of 656.13 g/mol. Its IUPAC name is (E)-1-(6-amino-3-pyridinyl)-5-[7-(5-chloro-2-methoxyphenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one.

Molecular Properties

• Compound Name: (E)-1-(6-amino-3-pyridinyl)-5-[7-(5-chloro-2-methoxyphenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one
• PubChem CID: 157222722
• Molecular Formula: C37H32ClF2N3O4
• Molecular Weight: 656.13 g/mol
• Exact Mass: 655.20
• IUPAC Name: (E)-1-(6-amino-3-pyridinyl)-5-[7-(5-chloro-2-methoxyphenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one
• SMILES: COc1ccc(Cl)cc1-c1cc(-c2ccc(C(=O)N3CCC(F)(F)CC3)cc2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)oc12
• InChI: InChI=1S/C37H32ClF2N3O4/c1-46-33-12-8-28(38)21-31(33)32-20-26(24-4-6-25(7-5-24)36(45)43-16-14-37(39,40)15-17-43)18-27-19-30(47-35(27)32)11-10-29(44)9-2-23-3-13-34(41)42-22-23/h2-9,12-13,18-22H,10-11,14-17H2,1H3,(H2,41,42)/b9-2+
• InChIKey: QGBKDVBTWYRRTE-XNWCZRBMSA-N
• XLogP: 8.49
• TPSA: 98.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.13
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	1
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)-1-(6-amino-3-pyridinyl)-5-[7-(5-chloro-2-methoxyphenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one?

The IUPAC name of (E)-1-(6-amino-3-pyridinyl)-5-[7-(5-chloro-2-methoxyphenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one (CID 157222722) is (E)-1-(6-amino-3-pyridinyl)-5-[7-(5-chloro-2-methoxyphenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one.

What is the SMILES notation for (E)-1-(6-amino-3-pyridinyl)-5-[7-(5-chloro-2-methoxyphenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one?

The canonical SMILES for (E)-1-(6-amino-3-pyridinyl)-5-[7-(5-chloro-2-methoxyphenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one is COc1ccc(Cl)cc1-c1cc(-c2ccc(C(=O)N3CCC(F)(F)CC3)cc2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)oc12.

What is the InChIKey of (E)-1-(6-amino-3-pyridinyl)-5-[7-(5-chloro-2-methoxyphenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one?

The InChIKey is QGBKDVBTWYRRTE-XNWCZRBMSA-N. The full InChI is InChI=1S/C37H32ClF2N3O4/c1-46-33-12-8-28(38)21-31(33)32-20-26(24-4-6-25(7-5-24)36(45)43-16-14-37(39,40)15-17-43)18-27-19-30(47-35(27)32)11-10-29(44)9-2-23-3-13-34(41)42-22-23/h2-9,12-13,18-22H,10-11,14-17H2,1H3,(H2,41,42)/b9-2+.

What are the key properties of (E)-1-(6-amino-3-pyridinyl)-5-[7-(5-chloro-2-methoxyphenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one?

(E)-1-(6-amino-3-pyridinyl)-5-[7-(5-chloro-2-methoxyphenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one has a molecular weight of 656.13 g/mol, XLogP of 8.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(6-amino-3-pyridinyl)-5-[7-(5-chloro-2-methoxyphenyl)-5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]pent-1-en-3-one is sourced from PubChem (CID 157222722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).