Tert-butyl N-[(2R)-5-(6-amino-4-fluoro-3-pyridinyl)-1,1,1-trifluoropent-4-yn-2-yl]carbamate

C₁₅H₁₇F₄N₃O₂ — CID 178023621

About Tert-butyl N-[(2R)-5-(6-amino-4-fluoro-3-pyridinyl)-1,1,1-trifluoropent-4-yn-2-yl]carbamate

Tert-butyl N-[(2R)-5-(6-amino-4-fluoro-3-pyridinyl)-1,1,1-trifluoropent-4-yn-2-yl]carbamate (PubChem CID 178023621) has the molecular formula C₁₅H₁₇F₄N₃O₂ and a molecular weight of 347.31 g/mol. Its IUPAC name is tert-butyl N-[(2R)-5-(6-amino-4-fluoro-3-pyridinyl)-1,1,1-trifluoropent-4-yn-2-yl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[(2R)-5-(6-amino-4-fluoro-3-pyridinyl)-1,1,1-trifluoropent-4-yn-2-yl]carbamate
• PubChem CID: 178023621
• Molecular Formula: C₁₅H₁₇F₄N₃O₂
• Molecular Weight: 347.31 g/mol
• Exact Mass: 347.13
• IUPAC Name: tert-butyl N-[(2R)-5-(6-amino-4-fluoro-3-pyridinyl)-1,1,1-trifluoropent-4-yn-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](CC#Cc1cnc(N)cc1F)C(F)(F)F
• InChI: InChI=1S/C15H17F4N3O2/c1-14(2,3)24-13(23)22-11(15(17,18)19)6-4-5-9-8-21-12(20)7-10(9)16/h7-8,11H,6H2,1-3H3,(H2,20,21)(H,22,23)/t11-/m1/s1
• InChIKey: AQTNAJPXTFHQFA-LLVKDONJSA-N
• XLogP: 3.00
• TPSA: 77.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.31
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
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 Tert-butyl N-[(2R)-5-(6-amino-4-fluoro-3-pyridinyl)-1,1,1-trifluoropent-4-yn-2-yl]carbamate?

The IUPAC name of Tert-butyl N-[(2R)-5-(6-amino-4-fluoro-3-pyridinyl)-1,1,1-trifluoropent-4-yn-2-yl]carbamate (CID 178023621) is tert-butyl N-[(2R)-5-(6-amino-4-fluoro-3-pyridinyl)-1,1,1-trifluoropent-4-yn-2-yl]carbamate.

What is the SMILES notation for Tert-butyl N-[(2R)-5-(6-amino-4-fluoro-3-pyridinyl)-1,1,1-trifluoropent-4-yn-2-yl]carbamate?

The canonical SMILES for Tert-butyl N-[(2R)-5-(6-amino-4-fluoro-3-pyridinyl)-1,1,1-trifluoropent-4-yn-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CC#Cc1cnc(N)cc1F)C(F)(F)F.

What is the InChIKey of Tert-butyl N-[(2R)-5-(6-amino-4-fluoro-3-pyridinyl)-1,1,1-trifluoropent-4-yn-2-yl]carbamate?

The InChIKey is AQTNAJPXTFHQFA-LLVKDONJSA-N. The full InChI is InChI=1S/C15H17F4N3O2/c1-14(2,3)24-13(23)22-11(15(17,18)19)6-4-5-9-8-21-12(20)7-10(9)16/h7-8,11H,6H2,1-3H3,(H2,20,21)(H,22,23)/t11-/m1/s1.

What are the key properties of Tert-butyl N-[(2R)-5-(6-amino-4-fluoro-3-pyridinyl)-1,1,1-trifluoropent-4-yn-2-yl]carbamate?

Tert-butyl N-[(2R)-5-(6-amino-4-fluoro-3-pyridinyl)-1,1,1-trifluoropent-4-yn-2-yl]carbamate has a molecular weight of 347.31 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[(2R)-5-(6-amino-4-fluoro-3-pyridinyl)-1,1,1-trifluoropent-4-yn-2-yl]carbamate is sourced from PubChem (CID 178023621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 178023621 — identifiers, structure, computed properties (public domain)

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