(1R)-1-(2-chloro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid

C34H35Cl2N11O11S2 — CID 167710959

About (1R)-1-(2-chloro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid

(1R)-1-(2-chloro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid (PubChem CID 167710959) has the molecular formula C34H35Cl2N11O11S2 and a molecular weight of 908.76 g/mol. Its IUPAC name is (1R)-1-(2-chloro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-1-(2-chloro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid
• PubChem CID: 167710959
• Molecular Formula: C34H35Cl2N11O11S2
• Molecular Weight: 908.76 g/mol
• Exact Mass: 907.13
• IUPAC Name: (1R)-1-(2-chloro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid
• SMILES: C[C@@H](O)c1cccnc1Cl.C[C@@H](OC(=O)Nc1c(-c2ncc(OS(C)(=O)=O)cn2)cnn1C)c1cccnc1Cl.Cn1ncc(-c2ncc(OS(C)(=O)=O)cn2)c1C(=O)O
• InChI: InChI=1S/C17H17ClN6O5S.C10H10N4O5S.C7H8ClNO/c1-10(12-5-4-6-19-14(12)18)28-17(25)23-16-13(9-22-24(16)2)15-20-7-11(8-21-15)29-30(3,26)27;1-14-8(10(15)16)7(5-13-14)9-11-3-6(4-12-9)19-20(2,17)18;1-5(10)6-3-2-4-9-7(6)8/h4-10H,1-3H3,(H,23,25);3-5H,1-2H3,(H,15,16);2-5,10H,1H3/t10-;;5-/m1.1/s1
• InChIKey: ZVGBAXMGGOWDOF-PKNPUJBMSA-N
• XLogP: 4.28
• TPSA: 295.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.76
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

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 (1R)-1-(2-chloro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid?

The IUPAC name of (1R)-1-(2-chloro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid (CID 167710959) is (1R)-1-(2-chloro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid.

What is the SMILES notation for (1R)-1-(2-chloro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid?

The canonical SMILES for (1R)-1-(2-chloro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid is C[C@@H](O)c1cccnc1Cl.C[C@@H](OC(=O)Nc1c(-c2ncc(OS(C)(=O)=O)cn2)cnn1C)c1cccnc1Cl.Cn1ncc(-c2ncc(OS(C)(=O)=O)cn2)c1C(=O)O.

What is the InChIKey of (1R)-1-(2-chloro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid?

The InChIKey is ZVGBAXMGGOWDOF-PKNPUJBMSA-N. The full InChI is InChI=1S/C17H17ClN6O5S.C10H10N4O5S.C7H8ClNO/c1-10(12-5-4-6-19-14(12)18)28-17(25)23-16-13(9-22-24(16)2)15-20-7-11(8-21-15)29-30(3,26)27;1-14-8(10(15)16)7(5-13-14)9-11-3-6(4-12-9)19-20(2,17)18;1-5(10)6-3-2-4-9-7(6)8/h4-10H,1-3H3,(H,23,25);3-5H,1-2H3,(H,15,16);2-5,10H,1H3/t10-;;5-/m1.1/s1.

What are the key properties of (1R)-1-(2-chloro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid?

(1R)-1-(2-chloro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid has a molecular weight of 908.76 g/mol, XLogP of 4.28, 11 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-(2-chloro-3-pyridinyl)ethanol;[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]pyrimidin-5-yl] methanesulfonate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 167710959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).