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

C22H18Cl2N8O3 — CID 162377922

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

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2-chloropyridine-4-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 162377922) has the molecular formula C22H18Cl2N8O3 and a molecular weight of 513.35 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2-chloropyridine-4-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

• Compound Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2-chloropyridine-4-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
• PubChem CID: 162377922
• Molecular Formula: C22H18Cl2N8O3
• Molecular Weight: 513.35 g/mol
• Exact Mass: 512.09
• IUPAC Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2-chloropyridine-4-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
• SMILES: C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)c3ccnc(Cl)c3)cn2)nnn1C)c1cccnc1Cl
• InChI: InChI=1S/C22H18Cl2N8O3/c1-12(15-4-3-8-26-19(15)24)35-22(34)29-20-18(30-31-32(20)2)16-6-5-14(11-27-16)28-21(33)13-7-9-25-17(23)10-13/h3-12H,1-2H3,(H,28,33)(H,29,34)/t12-/m1/s1
• InChIKey: RJZQSXNJEDAECQ-GFCCVEGCSA-N
• XLogP: 4.54
• TPSA: 136.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.35
LogP ≤ 5	4.54
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-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2-chloropyridine-4-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2-chloropyridine-4-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 162377922) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2-chloropyridine-4-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-[(2-chloropyridine-4-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The canonical SMILES for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2-chloropyridine-4-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)c3ccnc(Cl)c3)cn2)nnn1C)c1cccnc1Cl.

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

The InChIKey is RJZQSXNJEDAECQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H18Cl2N8O3/c1-12(15-4-3-8-26-19(15)24)35-22(34)29-20-18(30-31-32(20)2)16-6-5-14(11-27-16)28-21(33)13-7-9-25-17(23)10-13/h3-12H,1-2H3,(H,28,33)(H,29,34)/t12-/m1/s1.

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

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2-chloropyridine-4-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 513.35 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2-chloropyridine-4-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 162377922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).