(4R)-4-cyano-N-[[3-fluoro-4-(2-phenylethynyl)-2-pyridinyl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide

C26H20FN3O2 — CID 156819235

About (4R)-4-cyano-N-[[3-fluoro-4-(2-phenylethynyl)-2-pyridinyl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide

(4R)-4-cyano-N-[[3-fluoro-4-(2-phenylethynyl)-2-pyridinyl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide (PubChem CID 156819235) has the molecular formula C26H20FN3O2 and a molecular weight of 425.46 g/mol. Its IUPAC name is (4R)-4-cyano-N-[[3-fluoro-4-(2-phenylethynyl)-2-pyridinyl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide.

Molecular Properties

• Compound Name: (4R)-4-cyano-N-[[3-fluoro-4-(2-phenylethynyl)-2-pyridinyl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
• PubChem CID: 156819235
• Molecular Formula: C26H20FN3O2
• Molecular Weight: 425.46 g/mol
• Exact Mass: 425.15
• IUPAC Name: (4R)-4-cyano-N-[[3-fluoro-4-(2-phenylethynyl)-2-pyridinyl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
• SMILES: C[C@@]1(C#N)COCc2ccc(C(=O)NCc3nccc(C#Cc4ccccc4)c3F)cc21
• InChI: InChI=1S/C26H20FN3O2/c1-26(16-28)17-32-15-21-10-9-20(13-22(21)26)25(31)30-14-23-24(27)19(11-12-29-23)8-7-18-5-3-2-4-6-18/h2-6,9-13H,14-15,17H2,1H3,(H,30,31)/t26-/m1/s1
• InChIKey: BTQQEAWXXNECJD-AREMUKBSSA-N
• XLogP: 3.86
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.46
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-cyano-N-[[3-fluoro-4-(2-phenylethynyl)-2-pyridinyl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide?

The IUPAC name of (4R)-4-cyano-N-[[3-fluoro-4-(2-phenylethynyl)-2-pyridinyl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide (CID 156819235) is (4R)-4-cyano-N-[[3-fluoro-4-(2-phenylethynyl)-2-pyridinyl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide.

What is the SMILES notation for (4R)-4-cyano-N-[[3-fluoro-4-(2-phenylethynyl)-2-pyridinyl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide?

The canonical SMILES for (4R)-4-cyano-N-[[3-fluoro-4-(2-phenylethynyl)-2-pyridinyl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide is C[C@@]1(C#N)COCc2ccc(C(=O)NCc3nccc(C#Cc4ccccc4)c3F)cc21.

What is the InChIKey of (4R)-4-cyano-N-[[3-fluoro-4-(2-phenylethynyl)-2-pyridinyl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide?

The InChIKey is BTQQEAWXXNECJD-AREMUKBSSA-N. The full InChI is InChI=1S/C26H20FN3O2/c1-26(16-28)17-32-15-21-10-9-20(13-22(21)26)25(31)30-14-23-24(27)19(11-12-29-23)8-7-18-5-3-2-4-6-18/h2-6,9-13H,14-15,17H2,1H3,(H,30,31)/t26-/m1/s1.

What are the key properties of (4R)-4-cyano-N-[[3-fluoro-4-(2-phenylethynyl)-2-pyridinyl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide?

(4R)-4-cyano-N-[[3-fluoro-4-(2-phenylethynyl)-2-pyridinyl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide has a molecular weight of 425.46 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-cyano-N-[[3-fluoro-4-(2-phenylethynyl)-2-pyridinyl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 156819235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).