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

C29H25ClF2N4O3 — CID 160967384

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

(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one (PubChem CID 160967384) has the molecular formula C29H25ClF2N4O3 and a molecular weight of 550.99 g/mol. Its IUPAC name is (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one.

Molecular Properties

• Compound Name: (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one
• PubChem CID: 160967384
• Molecular Formula: C29H25ClF2N4O3
• Molecular Weight: 550.99 g/mol
• Exact Mass: 550.16
• IUPAC Name: (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-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(Cl)c3o2)cn1
• InChI: InChI=1S/C29H25ClF2N4O3/c30-24-15-20(25-7-3-19(17-34-25)28(38)36-11-9-29(31,32)10-12-36)13-21-14-23(39-27(21)24)6-5-22(37)4-1-18-2-8-26(33)35-16-18/h1-4,7-8,13-17H,5-6,9-12H2,(H2,33,35)/b4-1+
• InChIKey: ZKFOLXVLEYEOMN-DAFODLJHSA-N
• XLogP: 6.21
• TPSA: 102.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.99
LogP ≤ 5	6.21
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-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one?

The IUPAC name of (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one (CID 160967384) is (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one.

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

The canonical SMILES for (E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-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(Cl)c3o2)cn1.

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

The InChIKey is ZKFOLXVLEYEOMN-DAFODLJHSA-N. The full InChI is InChI=1S/C29H25ClF2N4O3/c30-24-15-20(25-7-3-19(17-34-25)28(38)36-11-9-29(31,32)10-12-36)13-21-14-23(39-27(21)24)6-5-22(37)4-1-18-2-8-26(33)35-16-18/h1-4,7-8,13-17H,5-6,9-12H2,(H2,33,35)/b4-1+.

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

(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one has a molecular weight of 550.99 g/mol, XLogP of 6.21, 7 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-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]pent-1-en-3-one is sourced from PubChem (CID 160967384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).