tert-butyl N-[3-fluoro-2-[[4-[6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-5-oxo-1,2,4-triazol-1-yl]methyl]prop-2-enyl]carbamate

C24H25FN6O4 — CID 175064396

About tert-butyl N-[3-fluoro-2-[[4-[6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-5-oxo-1,2,4-triazol-1-yl]methyl]prop-2-enyl]carbamate

tert-butyl N-[3-fluoro-2-[[4-[6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-5-oxo-1,2,4-triazol-1-yl]methyl]prop-2-enyl]carbamate (PubChem CID 175064396) has the molecular formula C24H25FN6O4 and a molecular weight of 480.50 g/mol. Its IUPAC name is tert-butyl N-[3-fluoro-2-[[4-[6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-5-oxo-1,2,4-triazol-1-yl]methyl]prop-2-enyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-fluoro-2-[[4-[6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-5-oxo-1,2,4-triazol-1-yl]methyl]prop-2-enyl]carbamate
• PubChem CID: 175064396
• Molecular Formula: C24H25FN6O4
• Molecular Weight: 480.50 g/mol
• Exact Mass: 480.19
• IUPAC Name: tert-butyl N-[3-fluoro-2-[[4-[6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-5-oxo-1,2,4-triazol-1-yl]methyl]prop-2-enyl]carbamate
• SMILES: COc1ccc(C#Cc2cccc(-n3cnn(CC(=CF)CNC(=O)OC(C)(C)C)c3=O)n2)cn1
• InChI: InChI=1S/C24H25FN6O4/c1-24(2,3)35-22(32)27-14-18(12-25)15-31-23(33)30(16-28-31)20-7-5-6-19(29-20)10-8-17-9-11-21(34-4)26-13-17/h5-7,9,11-13,16H,14-15H2,1-4H3,(H,27,32)
• InChIKey: YUFBFOWFXYNDPL-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 113.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.50
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-fluoro-2-[[4-[6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-5-oxo-1,2,4-triazol-1-yl]methyl]prop-2-enyl]carbamate?

The IUPAC name of tert-butyl N-[3-fluoro-2-[[4-[6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-5-oxo-1,2,4-triazol-1-yl]methyl]prop-2-enyl]carbamate (CID 175064396) is tert-butyl N-[3-fluoro-2-[[4-[6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-5-oxo-1,2,4-triazol-1-yl]methyl]prop-2-enyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-fluoro-2-[[4-[6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-5-oxo-1,2,4-triazol-1-yl]methyl]prop-2-enyl]carbamate?

The canonical SMILES for tert-butyl N-[3-fluoro-2-[[4-[6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-5-oxo-1,2,4-triazol-1-yl]methyl]prop-2-enyl]carbamate is COc1ccc(C#Cc2cccc(-n3cnn(CC(=CF)CNC(=O)OC(C)(C)C)c3=O)n2)cn1.

What is the InChIKey of tert-butyl N-[3-fluoro-2-[[4-[6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-5-oxo-1,2,4-triazol-1-yl]methyl]prop-2-enyl]carbamate?

The InChIKey is YUFBFOWFXYNDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O4/c1-24(2,3)35-22(32)27-14-18(12-25)15-31-23(33)30(16-28-31)20-7-5-6-19(29-20)10-8-17-9-11-21(34-4)26-13-17/h5-7,9,11-13,16H,14-15H2,1-4H3,(H,27,32).

What are the key properties of tert-butyl N-[3-fluoro-2-[[4-[6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-5-oxo-1,2,4-triazol-1-yl]methyl]prop-2-enyl]carbamate?

tert-butyl N-[3-fluoro-2-[[4-[6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-5-oxo-1,2,4-triazol-1-yl]methyl]prop-2-enyl]carbamate has a molecular weight of 480.50 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-fluoro-2-[[4-[6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-5-oxo-1,2,4-triazol-1-yl]methyl]prop-2-enyl]carbamate is sourced from PubChem (CID 175064396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).