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

C38H31F2N5O3 — CID 157254031

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

(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-isoquinolin-6-yl-1-benzofuran-2-yl]pent-1-en-3-one (PubChem CID 157254031) has the molecular formula C38H31F2N5O3 and a molecular weight of 643.69 g/mol. Its IUPAC name is (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-isoquinolin-6-yl-1-benzofuran-2-yl]pent-1-en-3-one.

Molecular Properties

• Compound Name: (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-isoquinolin-6-yl-1-benzofuran-2-yl]pent-1-en-3-one
• PubChem CID: 157254031
• Molecular Formula: C38H31F2N5O3
• Molecular Weight: 643.69 g/mol
• Exact Mass: 643.24
• IUPAC Name: (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-isoquinolin-6-yl-1-benzofuran-2-yl]pent-1-en-3-one
• SMILES: Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cn4)cc(-c4ccc5cnccc5c4)c3o2)cn1
• InChI: InChI=1S/C38H31F2N5O3/c39-38(40)12-15-45(16-13-38)37(47)28-5-9-34(43-23-28)29-18-30-19-32(8-7-31(46)6-1-24-2-10-35(41)44-21-24)48-36(30)33(20-29)26-3-4-27-22-42-14-11-25(27)17-26/h1-6,9-11,14,17-23H,7-8,12-13,15-16H2,(H2,41,44)/b6-1+
• InChIKey: JNXYEJGOJGMQML-LZCJLJQNSA-N
• XLogP: 7.77
• TPSA: 115.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.69
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-isoquinolin-6-yl-1-benzofuran-2-yl]pent-1-en-3-one?

The IUPAC name of (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-isoquinolin-6-yl-1-benzofuran-2-yl]pent-1-en-3-one (CID 157254031) is (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-isoquinolin-6-yl-1-benzofuran-2-yl]pent-1-en-3-one.

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

The canonical SMILES for (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-isoquinolin-6-yl-1-benzofuran-2-yl]pent-1-en-3-one is Nc1ccc(/C=C/C(=O)CCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cn4)cc(-c4ccc5cnccc5c4)c3o2)cn1.

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

The InChIKey is JNXYEJGOJGMQML-LZCJLJQNSA-N. The full InChI is InChI=1S/C38H31F2N5O3/c39-38(40)12-15-45(16-13-38)37(47)28-5-9-34(43-23-28)29-18-30-19-32(8-7-31(46)6-1-24-2-10-35(41)44-21-24)48-36(30)33(20-29)26-3-4-27-22-42-14-11-25(27)17-26/h1-6,9-11,14,17-23H,7-8,12-13,15-16H2,(H2,41,44)/b6-1+.

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

(E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-isoquinolin-6-yl-1-benzofuran-2-yl]pent-1-en-3-one has a molecular weight of 643.69 g/mol, XLogP of 7.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(6-amino-3-pyridinyl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-isoquinolin-6-yl-1-benzofuran-2-yl]pent-1-en-3-one is sourced from PubChem (CID 157254031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).