[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(6-cyanopyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

C₂₃H₁₈ClN₉O₃ — CID 162377530

About [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(6-cyanopyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(6-cyanopyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 162377530) has the molecular formula C₂₃H₁₈ClN₉O₃ and a molecular weight of 503.91 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(6-cyanopyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

• Compound Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(6-cyanopyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
• PubChem CID: 162377530
• Molecular Formula: C₂₃H₁₈ClN₉O₃
• Molecular Weight: 503.91 g/mol
• Exact Mass: 503.12
• IUPAC Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(6-cyanopyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
• SMILES: C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)c3ccc(C#N)nc3)cn2)nnn1C)c1cccnc1Cl
• InChI: InChI=1S/C23H18ClN9O3/c1-13(17-4-3-9-26-20(17)24)36-23(35)30-21-19(31-32-33(21)2)18-8-7-16(12-28-18)29-22(34)14-5-6-15(10-25)27-11-14/h3-9,11-13H,1-2H3,(H,29,34)(H,30,35)/t13-/m1/s1
• InChIKey: GBXDXSILZHNXRT-CYBMUJFWSA-N
• XLogP: 3.75
• TPSA: 160.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.91
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-chloro-3-pyridinyl)ethyl] N-[5-[5-[(6-cyanopyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(6-cyanopyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 162377530) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(6-cyanopyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

What is the SMILES notation for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(6-cyanopyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The canonical SMILES for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(6-cyanopyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)c3ccc(C#N)nc3)cn2)nnn1C)c1cccnc1Cl.

What is the InChIKey of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(6-cyanopyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The InChIKey is GBXDXSILZHNXRT-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H18ClN9O3/c1-13(17-4-3-9-26-20(17)24)36-23(35)30-21-19(31-32-33(21)2)18-8-7-16(12-28-18)29-22(34)14-5-6-15(10-25)27-11-14/h3-9,11-13H,1-2H3,(H,29,34)(H,30,35)/t13-/m1/s1.

What are the key properties of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(6-cyanopyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(6-cyanopyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 503.91 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(6-cyanopyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 162377530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162377530 — identifiers, structure, computed properties (public domain)

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