[(2R)-4-[[6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamoyl]-2-bicyclo[2.1.1]hexanyl] methanesulfonate

C24H26ClN7O6S — CID 168928024

About [(2R)-4-[[6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamoyl]-2-bicyclo[2.1.1]hexanyl] methanesulfonate

[(2R)-4-[[6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamoyl]-2-bicyclo[2.1.1]hexanyl] methanesulfonate (PubChem CID 168928024) has the molecular formula C24H26ClN7O6S and a molecular weight of 576.04 g/mol. Its IUPAC name is [(2R)-4-[[6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamoyl]-2-bicyclo[2.1.1]hexanyl] methanesulfonate.

Molecular Properties

• Compound Name: [(2R)-4-[[6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamoyl]-2-bicyclo[2.1.1]hexanyl] methanesulfonate
• PubChem CID: 168928024
• Molecular Formula: C24H26ClN7O6S
• Molecular Weight: 576.04 g/mol
• Exact Mass: 575.14
• IUPAC Name: [(2R)-4-[[6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamoyl]-2-bicyclo[2.1.1]hexanyl] methanesulfonate
• SMILES: C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C34CC(C3)[C@H](OS(C)(=O)=O)C4)cn2)nnn1C)c1cccnc1Cl
• InChI: InChI=1S/C24H26ClN7O6S/c1-13(16-5-4-8-26-20(16)25)37-23(34)29-21-19(30-31-32(21)2)17-7-6-15(12-27-17)28-22(33)24-9-14(10-24)18(11-24)38-39(3,35)36/h4-8,12-14,18H,9-11H2,1-3H3,(H,28,33)(H,29,34)/t13-,14?,18-,24?/m1/s1
• InChIKey: JOAXMYTUCUBDMU-FXJBQXFMSA-N
• XLogP: 3.32
• TPSA: 167.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.04
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[[6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamoyl]-2-bicyclo[2.1.1]hexanyl] methanesulfonate?

The IUPAC name of [(2R)-4-[[6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamoyl]-2-bicyclo[2.1.1]hexanyl] methanesulfonate (CID 168928024) is [(2R)-4-[[6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamoyl]-2-bicyclo[2.1.1]hexanyl] methanesulfonate.

What is the SMILES notation for [(2R)-4-[[6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamoyl]-2-bicyclo[2.1.1]hexanyl] methanesulfonate?

The canonical SMILES for [(2R)-4-[[6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamoyl]-2-bicyclo[2.1.1]hexanyl] methanesulfonate is C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C34CC(C3)[C@H](OS(C)(=O)=O)C4)cn2)nnn1C)c1cccnc1Cl.

What is the InChIKey of [(2R)-4-[[6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamoyl]-2-bicyclo[2.1.1]hexanyl] methanesulfonate?

The InChIKey is JOAXMYTUCUBDMU-FXJBQXFMSA-N. The full InChI is InChI=1S/C24H26ClN7O6S/c1-13(16-5-4-8-26-20(16)25)37-23(34)29-21-19(30-31-32(21)2)17-7-6-15(12-27-17)28-22(33)24-9-14(10-24)18(11-24)38-39(3,35)36/h4-8,12-14,18H,9-11H2,1-3H3,(H,28,33)(H,29,34)/t13-,14?,18-,24?/m1/s1.

What are the key properties of [(2R)-4-[[6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamoyl]-2-bicyclo[2.1.1]hexanyl] methanesulfonate?

[(2R)-4-[[6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamoyl]-2-bicyclo[2.1.1]hexanyl] methanesulfonate has a molecular weight of 576.04 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-4-[[6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamoyl]-2-bicyclo[2.1.1]hexanyl] methanesulfonate is sourced from PubChem (CID 168928024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).