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

C30H27F2N3O3 — CID 158113001

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

(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-methyl-1-benzofuran-2-yl]pent-1-en-3-one (PubChem CID 158113001) has the molecular formula C30H27F2N3O3 and a molecular weight of 515.56 g/mol. Its IUPAC name is (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-methyl-1-benzofuran-2-yl]pent-1-en-3-one.

Molecular Properties

• Compound Name: (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-methyl-1-benzofuran-2-yl]pent-1-en-3-one
• PubChem CID: 158113001
• Molecular Formula: C30H27F2N3O3
• Molecular Weight: 515.56 g/mol
• Exact Mass: 515.20
• IUPAC Name: (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-methyl-1-benzofuran-2-yl]pent-1-en-3-one
• SMILES: Cc1cc(-c2ccc(C(=O)N3CCC(F)(F)C3)cc2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)oc12
• InChI: InChI=1S/C30H27F2N3O3/c1-19-14-23(21-4-6-22(7-5-21)29(37)35-13-12-30(31,32)18-35)15-24-16-26(38-28(19)24)10-9-25(36)8-2-20-3-11-27(33)34-17-20/h2-8,11,14-17H,9-10,12-13,18H2,1H3,(H2,33,34)/b8-2+
• InChIKey: QBYZGPMYPAYMSE-KRXBUXKQSA-N
• XLogP: 6.08
• TPSA: 89.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.56
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
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)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-methyl-1-benzofuran-2-yl]pent-1-en-3-one?

The IUPAC name of (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-methyl-1-benzofuran-2-yl]pent-1-en-3-one (CID 158113001) is (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-methyl-1-benzofuran-2-yl]pent-1-en-3-one.

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

The canonical SMILES for (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-methyl-1-benzofuran-2-yl]pent-1-en-3-one is Cc1cc(-c2ccc(C(=O)N3CCC(F)(F)C3)cc2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)oc12.

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

The InChIKey is QBYZGPMYPAYMSE-KRXBUXKQSA-N. The full InChI is InChI=1S/C30H27F2N3O3/c1-19-14-23(21-4-6-22(7-5-21)29(37)35-13-12-30(31,32)18-35)15-24-16-26(38-28(19)24)10-9-25(36)8-2-20-3-11-27(33)34-17-20/h2-8,11,14-17H,9-10,12-13,18H2,1H3,(H2,33,34)/b8-2+.

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

(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-methyl-1-benzofuran-2-yl]pent-1-en-3-one has a molecular weight of 515.56 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-methyl-1-benzofuran-2-yl]pent-1-en-3-one is sourced from PubChem (CID 158113001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).