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

C29H26ClFN4O3 — CID 123953973

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

3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(4-fluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 123953973) has the molecular formula C29H26ClFN4O3 and a molecular weight of 533.00 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(4-fluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(4-fluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide
• PubChem CID: 123953973
• Molecular Formula: C29H26ClFN4O3
• Molecular Weight: 533.00 g/mol
• Exact Mass: 532.17
• IUPAC Name: 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(4-fluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide
• SMILES: Nc1ccc(C=CC(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)CC5)cc4)cc(Cl)c3o2)cn1
• InChI: InChI=1S/C29H26ClFN4O3/c30-25-15-21(19-3-5-20(6-4-19)29(37)35-11-9-23(31)10-12-35)13-22-14-24(38-28(22)25)17-34-27(36)8-2-18-1-7-26(32)33-16-18/h1-8,13-16,23H,9-12,17H2,(H2,32,33)(H,34,36)
• InChIKey: YWWMADXINKNYDG-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 101.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.00
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
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 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(4-fluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide?

The IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(4-fluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 123953973) is 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(4-fluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide.

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

The canonical SMILES for 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(4-fluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(C=CC(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)CC5)cc4)cc(Cl)c3o2)cn1.

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

The InChIKey is YWWMADXINKNYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN4O3/c30-25-15-21(19-3-5-20(6-4-19)29(37)35-11-9-23(31)10-12-35)13-22-14-24(38-28(22)25)17-34-27(36)8-2-18-1-7-26(32)33-16-18/h1-8,13-16,23H,9-12,17H2,(H2,32,33)(H,34,36).

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

3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(4-fluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 533.00 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(4-fluoropiperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 123953973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).