[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(1-pyridin-3-ylcyclopropanecarbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate

C25H23ClN8O3 — CID 162377959

About [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(1-pyridin-3-ylcyclopropanecarbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(1-pyridin-3-ylcyclopropanecarbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate (PubChem CID 162377959) has the molecular formula C25H23ClN8O3 and a molecular weight of 518.97 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(1-pyridin-3-ylcyclopropanecarbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate.

Molecular Properties

• Compound Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(1-pyridin-3-ylcyclopropanecarbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate
• PubChem CID: 162377959
• Molecular Formula: C25H23ClN8O3
• Molecular Weight: 518.97 g/mol
• Exact Mass: 518.16
• IUPAC Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(1-pyridin-3-ylcyclopropanecarbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate
• SMILES: C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3(c4cccnc4)CC3)cn2)nnn1C)c1cccnc1Cl
• InChI: InChI=1S/C25H23ClN8O3/c1-15(18-6-4-12-28-21(18)26)37-24(36)31-22-20(32-33-34(22)2)19-8-7-17(14-29-19)30-23(35)25(9-10-25)16-5-3-11-27-13-16/h3-8,11-15H,9-10H2,1-2H3,(H,30,35)(H,31,36)/t15-/m1/s1
• InChIKey: QAIGUNOQVNECJS-OAHLLOKOSA-N
• XLogP: 4.30
• TPSA: 136.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.97
LogP ≤ 5	4.30
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-[3-methyl-5-[5-[(1-pyridin-3-ylcyclopropanecarbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate?

The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(1-pyridin-3-ylcyclopropanecarbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate (CID 162377959) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(1-pyridin-3-ylcyclopropanecarbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate.

What is the SMILES notation for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(1-pyridin-3-ylcyclopropanecarbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate?

The canonical SMILES for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(1-pyridin-3-ylcyclopropanecarbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3(c4cccnc4)CC3)cn2)nnn1C)c1cccnc1Cl.

What is the InChIKey of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(1-pyridin-3-ylcyclopropanecarbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate?

The InChIKey is QAIGUNOQVNECJS-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H23ClN8O3/c1-15(18-6-4-12-28-21(18)26)37-24(36)31-22-20(32-33-34(22)2)19-8-7-17(14-29-19)30-23(35)25(9-10-25)16-5-3-11-27-13-16/h3-8,11-15H,9-10H2,1-2H3,(H,30,35)(H,31,36)/t15-/m1/s1.

What are the key properties of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(1-pyridin-3-ylcyclopropanecarbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate?

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(1-pyridin-3-ylcyclopropanecarbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate has a molecular weight of 518.97 g/mol, XLogP of 4.30, 7 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-[3-methyl-5-[5-[(1-pyridin-3-ylcyclopropanecarbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate is sourced from PubChem (CID 162377959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).