(3R)-N-[2-(5-fluoro-3-pyridinyl)-8-(2-trimethylsilylethynyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine

C27H26FN7Si — CID 156784471

About (3R)-N-[2-(5-fluoro-3-pyridinyl)-8-(2-trimethylsilylethynyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine

(3R)-N-[2-(5-fluoro-3-pyridinyl)-8-(2-trimethylsilylethynyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine (PubChem CID 156784471) has the molecular formula C27H26FN7Si and a molecular weight of 495.64 g/mol. Its IUPAC name is (3R)-N-[2-(5-fluoro-3-pyridinyl)-8-(2-trimethylsilylethynyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine.

Molecular Properties

• Compound Name: (3R)-N-[2-(5-fluoro-3-pyridinyl)-8-(2-trimethylsilylethynyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine
• PubChem CID: 156784471
• Molecular Formula: C27H26FN7Si
• Molecular Weight: 495.64 g/mol
• Exact Mass: 495.20
• IUPAC Name: (3R)-N-[2-(5-fluoro-3-pyridinyl)-8-(2-trimethylsilylethynyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine
• SMILES: C[Si](C)(C)C#Cc1cnn2c(N[C@@H]3CCc4[nH]c5ccccc5c4C3)nc(-c3cncc(F)c3)nc12
• InChI: InChI=1S/C27H26FN7Si/c1-36(2,3)11-10-17-15-30-35-26(17)33-25(18-12-19(28)16-29-14-18)34-27(35)31-20-8-9-24-22(13-20)21-6-4-5-7-23(21)32-24/h4-7,12,14-16,20,32H,8-9,13H2,1-3H3,(H,31,33,34)/t20-/m1/s1
• InChIKey: OTUPDHPUOLUHMN-HXUWFJFHSA-N
• XLogP: 5.01
• TPSA: 83.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.64
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(5-fluoro-3-pyridinyl)-8-(2-trimethylsilylethynyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine?

The IUPAC name of (3R)-N-[2-(5-fluoro-3-pyridinyl)-8-(2-trimethylsilylethynyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine (CID 156784471) is (3R)-N-[2-(5-fluoro-3-pyridinyl)-8-(2-trimethylsilylethynyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine.

What is the SMILES notation for (3R)-N-[2-(5-fluoro-3-pyridinyl)-8-(2-trimethylsilylethynyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine?

The canonical SMILES for (3R)-N-[2-(5-fluoro-3-pyridinyl)-8-(2-trimethylsilylethynyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine is C[Si](C)(C)C#Cc1cnn2c(N[C@@H]3CCc4[nH]c5ccccc5c4C3)nc(-c3cncc(F)c3)nc12.

What is the InChIKey of (3R)-N-[2-(5-fluoro-3-pyridinyl)-8-(2-trimethylsilylethynyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine?

The InChIKey is OTUPDHPUOLUHMN-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H26FN7Si/c1-36(2,3)11-10-17-15-30-35-26(17)33-25(18-12-19(28)16-29-14-18)34-27(35)31-20-8-9-24-22(13-20)21-6-4-5-7-23(21)32-24/h4-7,12,14-16,20,32H,8-9,13H2,1-3H3,(H,31,33,34)/t20-/m1/s1.

What are the key properties of (3R)-N-[2-(5-fluoro-3-pyridinyl)-8-(2-trimethylsilylethynyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine?

(3R)-N-[2-(5-fluoro-3-pyridinyl)-8-(2-trimethylsilylethynyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine has a molecular weight of 495.64 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[2-(5-fluoro-3-pyridinyl)-8-(2-trimethylsilylethynyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine is sourced from PubChem (CID 156784471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).