[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-(5-carbamoyloxy-2-pyridinyl)-3-methyltriazol-4-yl]carbamate

C₁₇H₁₅F₂N₇O₄ — CID 175412713

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-(5-carbamoyloxy-2-pyridinyl)-3-methyltriazol-4-yl]carbamate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-(5-carbamoyloxy-2-pyridinyl)-3-methyltriazol-4-yl]carbamate (PubChem CID 175412713) has the molecular formula C₁₇H₁₅F₂N₇O₄ and a molecular weight of 419.35 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-(5-carbamoyloxy-2-pyridinyl)-3-methyltriazol-4-yl]carbamate.

Molecular Properties

• Compound Name: [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-(5-carbamoyloxy-2-pyridinyl)-3-methyltriazol-4-yl]carbamate
• PubChem CID: 175412713
• Molecular Formula: C₁₇H₁₅F₂N₇O₄
• Molecular Weight: 419.35 g/mol
• Exact Mass: 419.12
• IUPAC Name: [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-(5-carbamoyloxy-2-pyridinyl)-3-methyltriazol-4-yl]carbamate
• SMILES: C[C@@H](OC(=O)Nc1c(-c2ccc(OC(N)=O)cn2)nnn1C)c1cc(F)cnc1F
• InChI: InChI=1S/C17H15F2N7O4/c1-8(11-5-9(18)6-22-14(11)19)29-17(28)23-15-13(24-25-26(15)2)12-4-3-10(7-21-12)30-16(20)27/h3-8H,1-2H3,(H2,20,27)(H,23,28)/t8-/m1/s1
• InChIKey: KDAQRKYHOHZUTN-MRVPVSSYSA-N
• XLogP: 2.32
• TPSA: 147.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.35
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-(5-carbamoyloxy-2-pyridinyl)-3-methyltriazol-4-yl]carbamate?

The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-(5-carbamoyloxy-2-pyridinyl)-3-methyltriazol-4-yl]carbamate (CID 175412713) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-(5-carbamoyloxy-2-pyridinyl)-3-methyltriazol-4-yl]carbamate.

What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-(5-carbamoyloxy-2-pyridinyl)-3-methyltriazol-4-yl]carbamate?

The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-(5-carbamoyloxy-2-pyridinyl)-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(OC(N)=O)cn2)nnn1C)c1cc(F)cnc1F.

What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-(5-carbamoyloxy-2-pyridinyl)-3-methyltriazol-4-yl]carbamate?

The InChIKey is KDAQRKYHOHZUTN-MRVPVSSYSA-N. The full InChI is InChI=1S/C17H15F2N7O4/c1-8(11-5-9(18)6-22-14(11)19)29-17(28)23-15-13(24-25-26(15)2)12-4-3-10(7-21-12)30-16(20)27/h3-8H,1-2H3,(H2,20,27)(H,23,28)/t8-/m1/s1.

What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-(5-carbamoyloxy-2-pyridinyl)-3-methyltriazol-4-yl]carbamate?

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-(5-carbamoyloxy-2-pyridinyl)-3-methyltriazol-4-yl]carbamate has a molecular weight of 419.35 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-(5-carbamoyloxy-2-pyridinyl)-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 175412713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175412713 — identifiers, structure, computed properties (public domain)

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