3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluorocyclohexyl)oxyphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide

C35H30F3N3O3 — CID 123508722

About 3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluorocyclohexyl)oxyphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide

3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluorocyclohexyl)oxyphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 123508722) has the molecular formula C35H30F3N3O3 and a molecular weight of 597.64 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluorocyclohexyl)oxyphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluorocyclohexyl)oxyphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
• PubChem CID: 123508722
• Molecular Formula: C35H30F3N3O3
• Molecular Weight: 597.64 g/mol
• Exact Mass: 597.22
• IUPAC Name: 3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluorocyclohexyl)oxyphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
• SMILES: Nc1ccc(C=CC(=O)NCc2cc3cc(-c4ccc(OC5CCC(F)(F)CC5)cc4)cc(-c4ccc(F)cc4)c3o2)cn1
• InChI: InChI=1S/C35H30F3N3O3/c36-27-7-3-24(4-8-27)31-19-25(23-5-9-28(10-6-23)43-29-13-15-35(37,38)16-14-29)17-26-18-30(44-34(26)31)21-41-33(42)12-2-22-1-11-32(39)40-20-22/h1-12,17-20,29H,13-16,21H2,(H2,39,40)(H,41,42)
• InChIKey: MDVALSFSFLBSHD-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 90.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.64
LogP ≤ 5	8.17
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-[[5-[4-(4,4-difluorocyclohexyl)oxyphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?

The IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluorocyclohexyl)oxyphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 123508722) is 3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluorocyclohexyl)oxyphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.

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

The canonical SMILES for 3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluorocyclohexyl)oxyphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(C=CC(=O)NCc2cc3cc(-c4ccc(OC5CCC(F)(F)CC5)cc4)cc(-c4ccc(F)cc4)c3o2)cn1.

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

The InChIKey is MDVALSFSFLBSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F3N3O3/c36-27-7-3-24(4-8-27)31-19-25(23-5-9-28(10-6-23)43-29-13-15-35(37,38)16-14-29)17-26-18-30(44-34(26)31)21-41-33(42)12-2-22-1-11-32(39)40-20-22/h1-12,17-20,29H,13-16,21H2,(H2,39,40)(H,41,42).

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

3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluorocyclohexyl)oxyphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 597.64 g/mol, XLogP of 8.17, 8 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-[[5-[4-(4,4-difluorocyclohexyl)oxyphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 123508722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).