3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-3-yl]methyl]prop-2-enamide

C28H24ClF2N5O3 — CID 123442317

About 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-3-yl]methyl]prop-2-enamide

3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-3-yl]methyl]prop-2-enamide (PubChem CID 123442317) has the molecular formula C28H24ClF2N5O3 and a molecular weight of 551.98 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-3-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-3-yl]methyl]prop-2-enamide
• PubChem CID: 123442317
• Molecular Formula: C28H24ClF2N5O3
• Molecular Weight: 551.98 g/mol
• Exact Mass: 551.15
• IUPAC Name: 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-3-yl]methyl]prop-2-enamide
• SMILES: Nc1ccc(C=CC(=O)NCc2coc3c(Cl)cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cn4)cc23)cn1
• InChI: InChI=1S/C28H24ClF2N5O3/c29-22-12-19(23-4-3-18(14-33-23)27(38)36-9-7-28(30,31)8-10-36)11-21-20(16-39-26(21)22)15-35-25(37)6-2-17-1-5-24(32)34-13-17/h1-6,11-14,16H,7-10,15H2,(H2,32,34)(H,35,37)
• InChIKey: OVXAVFVVRUSRTL-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 114.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.98
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
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 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-3-yl]methyl]prop-2-enamide?

The IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-3-yl]methyl]prop-2-enamide (CID 123442317) is 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-3-yl]methyl]prop-2-enamide.

What is the SMILES notation for 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-3-yl]methyl]prop-2-enamide?

The canonical SMILES for 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-3-yl]methyl]prop-2-enamide is Nc1ccc(C=CC(=O)NCc2coc3c(Cl)cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cn4)cc23)cn1.

What is the InChIKey of 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-3-yl]methyl]prop-2-enamide?

The InChIKey is OVXAVFVVRUSRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF2N5O3/c29-22-12-19(23-4-3-18(14-33-23)27(38)36-9-7-28(30,31)8-10-36)11-21-20(16-39-26(21)22)15-35-25(37)6-2-17-1-5-24(32)34-13-17/h1-6,11-14,16H,7-10,15H2,(H2,32,34)(H,35,37).

What are the key properties of 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-3-yl]methyl]prop-2-enamide?

3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-3-yl]methyl]prop-2-enamide has a molecular weight of 551.98 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 123442317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).