N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxyprop-1-ynyl)-3-methoxybenzamide

C28H25F4N3O5 — CID 122503272

About N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxyprop-1-ynyl)-3-methoxybenzamide

N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxyprop-1-ynyl)-3-methoxybenzamide (PubChem CID 122503272) has the molecular formula C28H25F4N3O5 and a molecular weight of 559.52 g/mol. Its IUPAC name is N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxyprop-1-ynyl)-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxyprop-1-ynyl)-3-methoxybenzamide
• PubChem CID: 122503272
• Molecular Formula: C28H25F4N3O5
• Molecular Weight: 559.52 g/mol
• Exact Mass: 559.17
• IUPAC Name: N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxyprop-1-ynyl)-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(C)N)C(F)(F)F)ccc1C#CCO
• InChI: InChI=1S/C28H25F4N3O5/c1-26(33)15-40-24-20(26)13-22(35-23(24)17-7-9-19(29)10-8-17)27(38,28(30,31)32)14-34-25(37)18-6-5-16(4-3-11-36)21(12-18)39-2/h5-10,12-13,36,38H,11,14-15,33H2,1-2H3,(H,34,37)
• InChIKey: PGLAGYPUGLGMQU-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 126.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.52
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxyprop-1-ynyl)-3-methoxybenzamide?

The IUPAC name of N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxyprop-1-ynyl)-3-methoxybenzamide (CID 122503272) is N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxyprop-1-ynyl)-3-methoxybenzamide.

What is the SMILES notation for N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxyprop-1-ynyl)-3-methoxybenzamide?

The canonical SMILES for N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxyprop-1-ynyl)-3-methoxybenzamide is COc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(C)N)C(F)(F)F)ccc1C#CCO.

What is the InChIKey of N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxyprop-1-ynyl)-3-methoxybenzamide?

The InChIKey is PGLAGYPUGLGMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N3O5/c1-26(33)15-40-24-20(26)13-22(35-23(24)17-7-9-19(29)10-8-17)27(38,28(30,31)32)14-34-25(37)18-6-5-16(4-3-11-36)21(12-18)39-2/h5-10,12-13,36,38H,11,14-15,33H2,1-2H3,(H,34,37).

What are the key properties of N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxyprop-1-ynyl)-3-methoxybenzamide?

N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxyprop-1-ynyl)-3-methoxybenzamide has a molecular weight of 559.52 g/mol, XLogP of 2.99, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(3-hydroxyprop-1-ynyl)-3-methoxybenzamide is sourced from PubChem (CID 122503272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).