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

C24H28ClN7O6S — CID 170029324

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

2-[1-[[6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamoyl]cyclobutyl]ethyl methanesulfonate (PubChem CID 170029324) has the molecular formula C24H28ClN7O6S and a molecular weight of 578.05 g/mol. Its IUPAC name is 2-[1-[[6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamoyl]cyclobutyl]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[1-[[6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamoyl]cyclobutyl]ethyl methanesulfonate
• PubChem CID: 170029324
• Molecular Formula: C24H28ClN7O6S
• Molecular Weight: 578.05 g/mol
• Exact Mass: 577.15
• IUPAC Name: 2-[1-[[6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamoyl]cyclobutyl]ethyl methanesulfonate
• SMILES: C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3(CCOS(C)(=O)=O)CCC3)cn2)nnn1C)c1cccnc1Cl
• InChI: InChI=1S/C24H28ClN7O6S/c1-15(17-6-4-12-26-20(17)25)38-23(34)29-21-19(30-31-32(21)2)18-8-7-16(14-27-18)28-22(33)24(9-5-10-24)11-13-37-39(3,35)36/h4,6-8,12,14-15H,5,9-11,13H2,1-3H3,(H,28,33)(H,29,34)/t15-/m1/s1
• InChIKey: LPMDVGVJXGZCOV-OAHLLOKOSA-N
• XLogP: 3.71
• TPSA: 167.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.05
LogP ≤ 5	3.71
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 2-[1-[[6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamoyl]cyclobutyl]ethyl methanesulfonate?

The IUPAC name of 2-[1-[[6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamoyl]cyclobutyl]ethyl methanesulfonate (CID 170029324) is 2-[1-[[6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamoyl]cyclobutyl]ethyl methanesulfonate.

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

The canonical SMILES for 2-[1-[[6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamoyl]cyclobutyl]ethyl methanesulfonate is C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3(CCOS(C)(=O)=O)CCC3)cn2)nnn1C)c1cccnc1Cl.

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

The InChIKey is LPMDVGVJXGZCOV-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H28ClN7O6S/c1-15(17-6-4-12-26-20(17)25)38-23(34)29-21-19(30-31-32(21)2)18-8-7-16(14-27-18)28-22(33)24(9-5-10-24)11-13-37-39(3,35)36/h4,6-8,12,14-15H,5,9-11,13H2,1-3H3,(H,28,33)(H,29,34)/t15-/m1/s1.

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

2-[1-[[6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamoyl]cyclobutyl]ethyl methanesulfonate has a molecular weight of 578.05 g/mol, XLogP of 3.71, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamoyl]cyclobutyl]ethyl methanesulfonate is sourced from PubChem (CID 170029324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).