methyl 2-[(3S)-6-[[(3S)-7-[(5-fluoro-2-pyridinyl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate

C26H21F4N3O5 — CID 86667659

About methyl 2-[(3S)-6-[[(3S)-7-[(5-fluoro-2-pyridinyl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[[(3S)-7-[(5-fluoro-2-pyridinyl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 86667659) has the molecular formula C26H21F4N3O5 and a molecular weight of 531.46 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(3S)-7-[(5-fluoro-2-pyridinyl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(3S)-6-[[(3S)-7-[(5-fluoro-2-pyridinyl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 86667659
• Molecular Formula: C26H21F4N3O5
• Molecular Weight: 531.46 g/mol
• Exact Mass: 531.14
• IUPAC Name: methyl 2-[(3S)-6-[[(3S)-7-[(5-fluoro-2-pyridinyl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate
• SMILES: COC(=O)C[C@@H]1COc2cc(N(C(=O)C(F)(F)F)[C@@H]3COc4c(Nc5ccc(F)cn5)cccc43)ccc21
• InChI: InChI=1S/C26H21F4N3O5/c1-36-23(34)9-14-12-37-21-10-16(6-7-17(14)21)33(25(35)26(28,29)30)20-13-38-24-18(20)3-2-4-19(24)32-22-8-5-15(27)11-31-22/h2-8,10-11,14,20H,9,12-13H2,1H3,(H,31,32)/t14-,20-/m1/s1
• InChIKey: BCNJKCRSVVQHEV-JLTOFOAXSA-N
• XLogP: 5.03
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.46
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[(3S)-7-[(5-fluoro-2-pyridinyl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The IUPAC name of methyl 2-[(3S)-6-[[(3S)-7-[(5-fluoro-2-pyridinyl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 86667659) is methyl 2-[(3S)-6-[[(3S)-7-[(5-fluoro-2-pyridinyl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate.

What is the SMILES notation for methyl 2-[(3S)-6-[[(3S)-7-[(5-fluoro-2-pyridinyl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The canonical SMILES for methyl 2-[(3S)-6-[[(3S)-7-[(5-fluoro-2-pyridinyl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2cc(N(C(=O)C(F)(F)F)[C@@H]3COc4c(Nc5ccc(F)cn5)cccc43)ccc21.

What is the InChIKey of methyl 2-[(3S)-6-[[(3S)-7-[(5-fluoro-2-pyridinyl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The InChIKey is BCNJKCRSVVQHEV-JLTOFOAXSA-N. The full InChI is InChI=1S/C26H21F4N3O5/c1-36-23(34)9-14-12-37-21-10-16(6-7-17(14)21)33(25(35)26(28,29)30)20-13-38-24-18(20)3-2-4-19(24)32-22-8-5-15(27)11-31-22/h2-8,10-11,14,20H,9,12-13H2,1H3,(H,31,32)/t14-,20-/m1/s1.

What are the key properties of methyl 2-[(3S)-6-[[(3S)-7-[(5-fluoro-2-pyridinyl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate?

methyl 2-[(3S)-6-[[(3S)-7-[(5-fluoro-2-pyridinyl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 531.46 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S)-6-[[(3S)-7-[(5-fluoro-2-pyridinyl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 86667659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).