(1R)-1-(2,5-difluoro-3-pyridinyl)ethanol;[6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate;4-(3-fluoro-5-methylsulfonyloxy-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid

C36H33F6N9O11S2 — CID 167711077

About (1R)-1-(2,5-difluoro-3-pyridinyl)ethanol;[6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate;4-(3-fluoro-5-methylsulfonyloxy-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid

(1R)-1-(2,5-difluoro-3-pyridinyl)ethanol;[6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate;4-(3-fluoro-5-methylsulfonyloxy-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid (PubChem CID 167711077) has the molecular formula C36H33F6N9O11S2 and a molecular weight of 945.83 g/mol. Its IUPAC name is (1R)-1-(2,5-difluoro-3-pyridinyl)ethanol;[6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate;4-(3-fluoro-5-methylsulfonyloxy-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-1-(2,5-difluoro-3-pyridinyl)ethanol;[6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate;4-(3-fluoro-5-methylsulfonyloxy-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid
• PubChem CID: 167711077
• Molecular Formula: C36H33F6N9O11S2
• Molecular Weight: 945.83 g/mol
• Exact Mass: 945.16
• IUPAC Name: (1R)-1-(2,5-difluoro-3-pyridinyl)ethanol;[6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate;4-(3-fluoro-5-methylsulfonyloxy-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid
• SMILES: C[C@@H](O)c1cc(F)cnc1F.C[C@@H](OC(=O)Nc1c(-c2ncc(OS(C)(=O)=O)cc2F)cnn1C)c1cc(F)cnc1F.Cn1ncc(-c2ncc(OS(C)(=O)=O)cc2F)c1C(=O)O
• InChI: InChI=1S/C18H16F3N5O5S.C11H10FN3O5S.C7H7F2NO/c1-9(12-4-10(19)6-23-16(12)21)30-18(27)25-17-13(8-24-26(17)2)15-14(20)5-11(7-22-15)31-32(3,28)29;1-15-10(11(16)17)7(5-14-15)9-8(12)3-6(4-13-9)20-21(2,18)19;1-4(11)6-2-5(8)3-10-7(6)9/h4-9H,1-3H3,(H,25,27);3-5H,1-2H3,(H,16,17);2-4,11H,1H3/t9-;;4-/m1.1/s1
• InChIKey: ZVPYVDDDILLGIK-OCVPEXQPSA-N
• XLogP: 5.01
• TPSA: 269.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.83
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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-(2,5-difluoro-3-pyridinyl)ethanol;[6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate;4-(3-fluoro-5-methylsulfonyloxy-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid?

The IUPAC name of (1R)-1-(2,5-difluoro-3-pyridinyl)ethanol;[6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate;4-(3-fluoro-5-methylsulfonyloxy-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid (CID 167711077) is (1R)-1-(2,5-difluoro-3-pyridinyl)ethanol;[6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate;4-(3-fluoro-5-methylsulfonyloxy-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid.

What is the SMILES notation for (1R)-1-(2,5-difluoro-3-pyridinyl)ethanol;[6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate;4-(3-fluoro-5-methylsulfonyloxy-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid?

The canonical SMILES for (1R)-1-(2,5-difluoro-3-pyridinyl)ethanol;[6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate;4-(3-fluoro-5-methylsulfonyloxy-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid is C[C@@H](O)c1cc(F)cnc1F.C[C@@H](OC(=O)Nc1c(-c2ncc(OS(C)(=O)=O)cc2F)cnn1C)c1cc(F)cnc1F.Cn1ncc(-c2ncc(OS(C)(=O)=O)cc2F)c1C(=O)O.

What is the InChIKey of (1R)-1-(2,5-difluoro-3-pyridinyl)ethanol;[6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate;4-(3-fluoro-5-methylsulfonyloxy-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid?

The InChIKey is ZVPYVDDDILLGIK-OCVPEXQPSA-N. The full InChI is InChI=1S/C18H16F3N5O5S.C11H10FN3O5S.C7H7F2NO/c1-9(12-4-10(19)6-23-16(12)21)30-18(27)25-17-13(8-24-26(17)2)15-14(20)5-11(7-22-15)31-32(3,28)29;1-15-10(11(16)17)7(5-14-15)9-8(12)3-6(4-13-9)20-21(2,18)19;1-4(11)6-2-5(8)3-10-7(6)9/h4-9H,1-3H3,(H,25,27);3-5H,1-2H3,(H,16,17);2-4,11H,1H3/t9-;;4-/m1.1/s1.

What are the key properties of (1R)-1-(2,5-difluoro-3-pyridinyl)ethanol;[6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate;4-(3-fluoro-5-methylsulfonyloxy-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid?

(1R)-1-(2,5-difluoro-3-pyridinyl)ethanol;[6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate;4-(3-fluoro-5-methylsulfonyloxy-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid has a molecular weight of 945.83 g/mol, XLogP of 5.01, 11 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-(2,5-difluoro-3-pyridinyl)ethanol;[6-[5-[[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-5-fluoro-3-pyridinyl] methanesulfonate;4-(3-fluoro-5-methylsulfonyloxy-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 167711077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).