[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazol-5-yl]acetate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid

C45H42F4N14O13S2 — CID 167606803

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazol-5-yl]acetate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazol-5-yl]acetate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid (PubChem CID 167606803) has the molecular formula C45H42F4N14O13S2 and a molecular weight of 1127.04 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazol-5-yl]acetate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazol-5-yl]acetate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid
• PubChem CID: 167606803
• Molecular Formula: C45H42F4N14O13S2
• Molecular Weight: 1127.04 g/mol
• Exact Mass: 1126.24
• IUPAC Name: [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazol-5-yl]acetate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid
• SMILES: C[C@@H](OC(=O)Cc1c(-c2ncc(O)cn2)cnn1C)c1cc(F)cnc1F.C[C@@H](OC(=O)Cc1c(-c2ncc(OS(C)(=O)=O)cn2)cnn1C)c1cc(F)cnc1F.Cn1ncc(-c2ncc(OS(C)(=O)=O)cn2)c1C(=O)O
• InChI: InChI=1S/C18H17F2N5O5S.C17H15F2N5O3.C10H10N4O5S/c1-10(13-4-11(19)6-21-17(13)20)29-16(26)5-15-14(9-24-25(15)2)18-22-7-12(8-23-18)30-31(3,27)28;1-9(12-3-10(18)5-20-16(12)19)27-15(26)4-14-13(8-23-24(14)2)17-21-6-11(25)7-22-17;1-14-8(10(15)16)7(5-13-14)9-11-3-6(4-12-9)19-20(2,17)18/h4,6-10H,5H2,1-3H3;3,5-9,25H,4H2,1-2H3;3-5H,1-2H3,(H,15,16)/t10-;9-;/m11./s1
• InChIKey: KMLGUXGIFVGUFQ-HNWRFUOOSA-N
• XLogP: 3.75
• TPSA: 353.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1127.04
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

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)ethyl] 2-[4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazol-5-yl]acetate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid?

The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazol-5-yl]acetate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid (CID 167606803) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazol-5-yl]acetate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid.

What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazol-5-yl]acetate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid?

The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazol-5-yl]acetate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid is C[C@@H](OC(=O)Cc1c(-c2ncc(O)cn2)cnn1C)c1cc(F)cnc1F.C[C@@H](OC(=O)Cc1c(-c2ncc(OS(C)(=O)=O)cn2)cnn1C)c1cc(F)cnc1F.Cn1ncc(-c2ncc(OS(C)(=O)=O)cn2)c1C(=O)O.

What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazol-5-yl]acetate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid?

The InChIKey is KMLGUXGIFVGUFQ-HNWRFUOOSA-N. The full InChI is InChI=1S/C18H17F2N5O5S.C17H15F2N5O3.C10H10N4O5S/c1-10(13-4-11(19)6-21-17(13)20)29-16(26)5-15-14(9-24-25(15)2)18-22-7-12(8-23-18)30-31(3,27)28;1-9(12-3-10(18)5-20-16(12)19)27-15(26)4-14-13(8-23-24(14)2)17-21-6-11(25)7-22-17;1-14-8(10(15)16)7(5-13-14)9-11-3-6(4-12-9)19-20(2,17)18/h4,6-10H,5H2,1-3H3;3,5-9,25H,4H2,1-2H3;3-5H,1-2H3,(H,15,16)/t10-;9-;/m11./s1.

What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazol-5-yl]acetate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid?

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazol-5-yl]acetate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid has a molecular weight of 1127.04 g/mol, XLogP of 3.75, 16 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-(5-hydroxypyrimidin-2-yl)-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazol-5-yl]acetate;1-methyl-4-(5-methylsulfonyloxypyrimidin-2-yl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 167606803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).