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

C16H16ClF2N7O2 — CID 162377856

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

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-(5-amino-2-pyridinyl)-3-methyltriazol-4-yl]carbamate;hydrochloride (PubChem CID 162377856) has the molecular formula C16H16ClF2N7O2 and a molecular weight of 411.80 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-(5-amino-2-pyridinyl)-3-methyltriazol-4-yl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-(5-amino-2-pyridinyl)-3-methyltriazol-4-yl]carbamate;hydrochloride
• PubChem CID: 162377856
• Molecular Formula: C16H16ClF2N7O2
• Molecular Weight: 411.80 g/mol
• Exact Mass: 411.10
• IUPAC Name: [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-(5-amino-2-pyridinyl)-3-methyltriazol-4-yl]carbamate;hydrochloride
• SMILES: C[C@@H](OC(=O)Nc1c(-c2ccc(N)cn2)nnn1C)c1cc(F)cnc1F.Cl
• InChI: InChI=1S/C16H15F2N7O2.ClH/c1-8(11-5-9(17)6-21-14(11)18)27-16(26)22-15-13(23-24-25(15)2)12-4-3-10(19)7-20-12;/h3-8H,19H2,1-2H3,(H,22,26);1H/t8-;/m1./s1
• InChIKey: IVHBQXSQPUHUBA-DDWIOCJRSA-N
• XLogP: 2.86
• TPSA: 120.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.80
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-amino-2-pyridinyl)-3-methyltriazol-4-yl]carbamate;hydrochloride?

The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-(5-amino-2-pyridinyl)-3-methyltriazol-4-yl]carbamate;hydrochloride (CID 162377856) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-(5-amino-2-pyridinyl)-3-methyltriazol-4-yl]carbamate;hydrochloride.

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

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

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

The InChIKey is IVHBQXSQPUHUBA-DDWIOCJRSA-N. The full InChI is InChI=1S/C16H15F2N7O2.ClH/c1-8(11-5-9(17)6-21-14(11)18)27-16(26)22-15-13(23-24-25(15)2)12-4-3-10(19)7-20-12;/h3-8H,19H2,1-2H3,(H,22,26);1H/t8-;/m1./s1.

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

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-(5-amino-2-pyridinyl)-3-methyltriazol-4-yl]carbamate;hydrochloride has a molecular weight of 411.80 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-(5-amino-2-pyridinyl)-3-methyltriazol-4-yl]carbamate;hydrochloride is sourced from PubChem (CID 162377856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).