fluoro 3-[[4-[[cyclohexyl-[5-[(2-fluoro-4-pyridinyl)methoxy]-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]amino]propanoate

C32H33F2N3O5 — CID 143859362

About fluoro 3-[[4-[[cyclohexyl-[5-[(2-fluoro-4-pyridinyl)methoxy]-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]amino]propanoate

fluoro 3-[[4-[[cyclohexyl-[5-[(2-fluoro-4-pyridinyl)methoxy]-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]amino]propanoate (PubChem CID 143859362) has the molecular formula C32H33F2N3O5 and a molecular weight of 577.63 g/mol. Its IUPAC name is fluoro 3-[[4-[[cyclohexyl-[5-[(2-fluoro-4-pyridinyl)methoxy]-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]amino]propanoate.

Molecular Properties

• Compound Name: fluoro 3-[[4-[[cyclohexyl-[5-[(2-fluoro-4-pyridinyl)methoxy]-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]amino]propanoate
• PubChem CID: 143859362
• Molecular Formula: C32H33F2N3O5
• Molecular Weight: 577.63 g/mol
• Exact Mass: 577.24
• IUPAC Name: fluoro 3-[[4-[[cyclohexyl-[5-[(2-fluoro-4-pyridinyl)methoxy]-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]amino]propanoate
• SMILES: Cc1c(C(Nc2ccc(C(=O)NCCC(=O)OF)cc2)C2CCCCC2)oc2ccc(OCc3ccnc(F)c3)cc12
• InChI: InChI=1S/C32H33F2N3O5/c1-20-26-18-25(40-19-21-13-15-35-28(33)17-21)11-12-27(26)41-31(20)30(22-5-3-2-4-6-22)37-24-9-7-23(8-10-24)32(39)36-16-14-29(38)42-34/h7-13,15,17-18,22,30,37H,2-6,14,16,19H2,1H3,(H,36,39)
• InChIKey: LMQIRZHSHTVMKH-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 102.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.63
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of fluoro 3-[[4-[[cyclohexyl-[5-[(2-fluoro-4-pyridinyl)methoxy]-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]amino]propanoate?

The IUPAC name of fluoro 3-[[4-[[cyclohexyl-[5-[(2-fluoro-4-pyridinyl)methoxy]-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]amino]propanoate (CID 143859362) is fluoro 3-[[4-[[cyclohexyl-[5-[(2-fluoro-4-pyridinyl)methoxy]-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]amino]propanoate.

What is the SMILES notation for fluoro 3-[[4-[[cyclohexyl-[5-[(2-fluoro-4-pyridinyl)methoxy]-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]amino]propanoate?

The canonical SMILES for fluoro 3-[[4-[[cyclohexyl-[5-[(2-fluoro-4-pyridinyl)methoxy]-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]amino]propanoate is Cc1c(C(Nc2ccc(C(=O)NCCC(=O)OF)cc2)C2CCCCC2)oc2ccc(OCc3ccnc(F)c3)cc12.

What is the InChIKey of fluoro 3-[[4-[[cyclohexyl-[5-[(2-fluoro-4-pyridinyl)methoxy]-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]amino]propanoate?

The InChIKey is LMQIRZHSHTVMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2N3O5/c1-20-26-18-25(40-19-21-13-15-35-28(33)17-21)11-12-27(26)41-31(20)30(22-5-3-2-4-6-22)37-24-9-7-23(8-10-24)32(39)36-16-14-29(38)42-34/h7-13,15,17-18,22,30,37H,2-6,14,16,19H2,1H3,(H,36,39).

What are the key properties of fluoro 3-[[4-[[cyclohexyl-[5-[(2-fluoro-4-pyridinyl)methoxy]-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]amino]propanoate?

fluoro 3-[[4-[[cyclohexyl-[5-[(2-fluoro-4-pyridinyl)methoxy]-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]amino]propanoate has a molecular weight of 577.63 g/mol, XLogP of 7.14, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for fluoro 3-[[4-[[cyclohexyl-[5-[(2-fluoro-4-pyridinyl)methoxy]-3-methyl-1-benzofuran-2-yl]methyl]amino]benzoyl]amino]propanoate is sourced from PubChem (CID 143859362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).