3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-[6-(difluoromethoxy)-3-pyridinyl]-5-methyl-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;2-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

C57H61BClF8N7O10S2 — CID 160639957

About 3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-[6-(difluoromethoxy)-3-pyridinyl]-5-methyl-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;2-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-[6-(difluoromethoxy)-3-pyridinyl]-5-methyl-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;2-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine (PubChem CID 160639957) has the molecular formula C57H61BClF8N7O10S2 and a molecular weight of 1266.54 g/mol. Its IUPAC name is 3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-[6-(difluoromethoxy)-3-pyridinyl]-5-methyl-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;2-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine.

Molecular Properties

• Compound Name: 3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-[6-(difluoromethoxy)-3-pyridinyl]-5-methyl-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;2-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• PubChem CID: 160639957
• Molecular Formula: C57H61BClF8N7O10S2
• Molecular Weight: 1266.54 g/mol
• Exact Mass: 1265.36
• IUPAC Name: 3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-[6-(difluoromethoxy)-3-pyridinyl]-5-methyl-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;2-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• SMILES: CC1(C)OB(c2cnc(OC(F)F)nc2)OC1(C)C.Cc1cnc(-c2ccc(OC(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1S(=O)(=O)c1ccc(F)cc1.Cc1cnc(Cl)cc1CCC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C26H25F4N3O4S.C20H21ClF2N2O3S.C11H15BF2N2O3/c1-15-13-31-22(18-4-10-25(32-14-18)37-26(29)30)11-17(15)3-9-24(34)23-12-21(28)16(2)33(23)38(35,36)20-7-5-19(27)6-8-20;1-12-11-24-20(21)9-14(12)3-8-19(26)18-10-17(23)13(2)25(18)29(27,28)16-6-4-15(22)5-7-16;1-10(2)11(3,4)19-12(18-10)7-5-15-9(16-6-7)17-8(13)14/h4-8,10-11,13-14,16,21,23,26H,3,9,12H2,1-2H3;4-7,9,11,13,17-18H,3,8,10H2,1-2H3;5-6,8H,1-4H3/t16-,21+,23-;13-,17+,18-;/m00./s1
• InChIKey: RJAVASVANLURMD-SVRCPMAQSA-N
• XLogP: 10.14
• TPSA: 210.27 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1266.54
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-[6-(difluoromethoxy)-3-pyridinyl]-5-methyl-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;2-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?

The IUPAC name of 3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-[6-(difluoromethoxy)-3-pyridinyl]-5-methyl-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;2-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine (CID 160639957) is 3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-[6-(difluoromethoxy)-3-pyridinyl]-5-methyl-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;2-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine.

What is the SMILES notation for 3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-[6-(difluoromethoxy)-3-pyridinyl]-5-methyl-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;2-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?

The canonical SMILES for 3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-[6-(difluoromethoxy)-3-pyridinyl]-5-methyl-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;2-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine is CC1(C)OB(c2cnc(OC(F)F)nc2)OC1(C)C.Cc1cnc(-c2ccc(OC(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1S(=O)(=O)c1ccc(F)cc1.Cc1cnc(Cl)cc1CCC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-[6-(difluoromethoxy)-3-pyridinyl]-5-methyl-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;2-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?

The InChIKey is RJAVASVANLURMD-SVRCPMAQSA-N. The full InChI is InChI=1S/C26H25F4N3O4S.C20H21ClF2N2O3S.C11H15BF2N2O3/c1-15-13-31-22(18-4-10-25(32-14-18)37-26(29)30)11-17(15)3-9-24(34)23-12-21(28)16(2)33(23)38(35,36)20-7-5-19(27)6-8-20;1-12-11-24-20(21)9-14(12)3-8-19(26)18-10-17(23)13(2)25(18)29(27,28)16-6-4-15(22)5-7-16;1-10(2)11(3,4)19-12(18-10)7-5-15-9(16-6-7)17-8(13)14/h4-8,10-11,13-14,16,21,23,26H,3,9,12H2,1-2H3;4-7,9,11,13,17-18H,3,8,10H2,1-2H3;5-6,8H,1-4H3/t16-,21+,23-;13-,17+,18-;/m00./s1.

What are the key properties of 3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-[6-(difluoromethoxy)-3-pyridinyl]-5-methyl-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;2-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?

3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-[6-(difluoromethoxy)-3-pyridinyl]-5-methyl-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;2-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine has a molecular weight of 1266.54 g/mol, XLogP of 10.14, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-[6-(difluoromethoxy)-3-pyridinyl]-5-methyl-4-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;2-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine is sourced from PubChem (CID 160639957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).