N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(3-isocyano-5-methylimidazo[1,2-a]pyridin-8-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

C23H17FN8O — CID 166563455

About N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(3-isocyano-5-methylimidazo[1,2-a]pyridin-8-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(3-isocyano-5-methylimidazo[1,2-a]pyridin-8-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 166563455) has the molecular formula C23H17FN8O and a molecular weight of 440.44 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(3-isocyano-5-methylimidazo[1,2-a]pyridin-8-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

• Compound Name: N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(3-isocyano-5-methylimidazo[1,2-a]pyridin-8-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• PubChem CID: 166563455
• Molecular Formula: C23H17FN8O
• Molecular Weight: 440.44 g/mol
• Exact Mass: 440.15
• IUPAC Name: N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(3-isocyano-5-methylimidazo[1,2-a]pyridin-8-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• SMILES: [C-]#[N+]c1cnc2c(-c3cnc(NCc4c(F)ccc5c4CCO5)n4cnnc34)ccc(C)n12
• InChI: InChI=1S/C23H17FN8O/c1-13-3-4-15(21-26-11-20(25-2)32(13)21)17-10-28-23(31-12-29-30-22(17)31)27-9-16-14-7-8-33-19(14)6-5-18(16)24/h3-6,10-12H,7-9H2,1H3,(H,27,28)
• InChIKey: BHIRAHZLLMMEEZ-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 86.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.44
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(3-isocyano-5-methylimidazo[1,2-a]pyridin-8-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?

The IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(3-isocyano-5-methylimidazo[1,2-a]pyridin-8-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 166563455) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(3-isocyano-5-methylimidazo[1,2-a]pyridin-8-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

What is the SMILES notation for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(3-isocyano-5-methylimidazo[1,2-a]pyridin-8-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?

The canonical SMILES for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(3-isocyano-5-methylimidazo[1,2-a]pyridin-8-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is [C-]#[N+]c1cnc2c(-c3cnc(NCc4c(F)ccc5c4CCO5)n4cnnc34)ccc(C)n12.

What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(3-isocyano-5-methylimidazo[1,2-a]pyridin-8-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?

The InChIKey is BHIRAHZLLMMEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN8O/c1-13-3-4-15(21-26-11-20(25-2)32(13)21)17-10-28-23(31-12-29-30-22(17)31)27-9-16-14-7-8-33-19(14)6-5-18(16)24/h3-6,10-12H,7-9H2,1H3,(H,27,28).

What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(3-isocyano-5-methylimidazo[1,2-a]pyridin-8-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(3-isocyano-5-methylimidazo[1,2-a]pyridin-8-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 440.44 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(3-isocyano-5-methylimidazo[1,2-a]pyridin-8-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 166563455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).