[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-ethyl-5-[6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazol-4-yl]acetate

C24H29ClN6O4 — CID 159279976

About [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-ethyl-5-[6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazol-4-yl]acetate

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-ethyl-5-[6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazol-4-yl]acetate (PubChem CID 159279976) has the molecular formula C24H29ClN6O4 and a molecular weight of 500.99 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-ethyl-5-[6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazol-4-yl]acetate.

Molecular Properties

• Compound Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-ethyl-5-[6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazol-4-yl]acetate
• PubChem CID: 159279976
• Molecular Formula: C24H29ClN6O4
• Molecular Weight: 500.99 g/mol
• Exact Mass: 500.19
• IUPAC Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-ethyl-5-[6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazol-4-yl]acetate
• SMILES: CCn1nnc(-c2ccc(NC(=O)OC(C)(C)C)c(C)n2)c1CC(=O)O[C@H](C)c1cccnc1Cl
• InChI: InChI=1S/C24H29ClN6O4/c1-7-31-19(13-20(32)34-15(3)16-9-8-12-26-22(16)25)21(29-30-31)18-11-10-17(14(2)27-18)28-23(33)35-24(4,5)6/h8-12,15H,7,13H2,1-6H3,(H,28,33)/t15-/m1/s1
• InChIKey: OPVFWCPQAYGIPD-OAHLLOKOSA-N
• XLogP: 4.91
• TPSA: 121.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.99
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
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] 2-[3-ethyl-5-[6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazol-4-yl]acetate?

The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-ethyl-5-[6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazol-4-yl]acetate (CID 159279976) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-ethyl-5-[6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazol-4-yl]acetate.

What is the SMILES notation for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-ethyl-5-[6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazol-4-yl]acetate?

The canonical SMILES for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-ethyl-5-[6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazol-4-yl]acetate is CCn1nnc(-c2ccc(NC(=O)OC(C)(C)C)c(C)n2)c1CC(=O)O[C@H](C)c1cccnc1Cl.

What is the InChIKey of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-ethyl-5-[6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazol-4-yl]acetate?

The InChIKey is OPVFWCPQAYGIPD-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H29ClN6O4/c1-7-31-19(13-20(32)34-15(3)16-9-8-12-26-22(16)25)21(29-30-31)18-11-10-17(14(2)27-18)28-23(33)35-24(4,5)6/h8-12,15H,7,13H2,1-6H3,(H,28,33)/t15-/m1/s1.

What are the key properties of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-ethyl-5-[6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazol-4-yl]acetate?

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-ethyl-5-[6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazol-4-yl]acetate has a molecular weight of 500.99 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[3-ethyl-5-[6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazol-4-yl]acetate is sourced from PubChem (CID 159279976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).