2-(6-chloro-5-methyl-2-pyridinyl)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(3-hydroxyphenyl)-5-methyl-2-pyridinyl]ethanone;(4R)-4-ethyl-2,2-dimethyl-1,3-dioxolane;4-methylbenzenesulfonic acid;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol

C125H126BClF8N4O27S — CID 159787400

About 2-(6-chloro-5-methyl-2-pyridinyl)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(3-hydroxyphenyl)-5-methyl-2-pyridinyl]ethanone;(4R)-4-ethyl-2,2-dimethyl-1,3-dioxolane;4-methylbenzenesulfonic acid;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol

2-(6-chloro-5-methyl-2-pyridinyl)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(3-hydroxyphenyl)-5-methyl-2-pyridinyl]ethanone;(4R)-4-ethyl-2,2-dimethyl-1,3-dioxolane;4-methylbenzenesulfonic acid;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol (PubChem CID 159787400) has the molecular formula C125H126BClF8N4O27S and a molecular weight of 2346.70 g/mol. Its IUPAC name is 2-(6-chloro-5-methyl-2-pyridinyl)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(3-hydroxyphenyl)-5-methyl-2-pyridinyl]ethanone;(4R)-4-ethyl-2,2-dimethyl-1,3-dioxolane;4-methylbenzenesulfonic acid;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol.

Molecular Properties

• Compound Name: 2-(6-chloro-5-methyl-2-pyridinyl)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(3-hydroxyphenyl)-5-methyl-2-pyridinyl]ethanone;(4R)-4-ethyl-2,2-dimethyl-1,3-dioxolane;4-methylbenzenesulfonic acid;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
• PubChem CID: 159787400
• Molecular Formula: C125H126BClF8N4O27S
• Molecular Weight: 2346.70 g/mol
• Exact Mass: 2344.80
• IUPAC Name: 2-(6-chloro-5-methyl-2-pyridinyl)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(3-hydroxyphenyl)-5-methyl-2-pyridinyl]ethanone;(4R)-4-ethyl-2,2-dimethyl-1,3-dioxolane;4-methylbenzenesulfonic acid;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
• SMILES: CC1(C)OB(c2cccc(O)c2)OC1(C)C.CC[C@@H]1COC(C)(C)O1.Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(O)c1.Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(OC[C@@H](O)CO)c1.Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(OC[C@@H]2COC(C)(C)O2)c1.Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1Cl.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C30H29F2NO6.C27H25F2NO6.C24H19F2NO4.C18H14ClF2NO3.C12H17BO3.C7H8O3S.C7H14O2/c1-18-7-9-21(15-26(34)29(11-12-29)20-8-10-24-25(14-20)39-30(31,32)38-24)33-27(18)19-5-4-6-22(13-19)35-16-23-17-36-28(2,3)37-23;1-16-5-7-19(30-25(16)17-3-2-4-21(11-17)34-15-20(32)14-31)13-24(33)26(9-10-26)18-6-8-22-23(12-18)36-27(28,29)35-22;1-14-5-7-17(27-22(14)15-3-2-4-18(28)11-15)13-21(29)23(9-10-23)16-6-8-19-20(12-16)31-24(25,26)30-19;1-10-2-4-12(22-16(10)19)9-15(23)17(6-7-17)11-3-5-13-14(8-11)25-18(20,21)24-13;1-11(2)12(3,4)16-13(15-11)9-6-5-7-10(14)8-9;1-6-2-4-7(5-3-6)11(8,9)10;1-4-6-5-8-7(2,3)9-6/h4-10,13-14,23H,11-12,15-17H2,1-3H3;2-8,11-12,20,31-32H,9-10,13-15H2,1H3;2-8,11-12,28H,9-10,13H2,1H3;2-5,8H,6-7,9H2,1H3;5-8,14H,1-4H3;2-5H,1H3,(H,8,9,10);6H,4-5H2,1-3H3/t23-;20-;;;;;6-/m10....1/s1
• InChIKey: KGLHZSKRBHGTQE-UQHQLHNQSA-N
• XLogP: 23.32
• TPSA: 402.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 29
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2346.70
LogP ≤ 5	23.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-5-methyl-2-pyridinyl)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(3-hydroxyphenyl)-5-methyl-2-pyridinyl]ethanone;(4R)-4-ethyl-2,2-dimethyl-1,3-dioxolane;4-methylbenzenesulfonic acid;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol?

The IUPAC name of 2-(6-chloro-5-methyl-2-pyridinyl)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(3-hydroxyphenyl)-5-methyl-2-pyridinyl]ethanone;(4R)-4-ethyl-2,2-dimethyl-1,3-dioxolane;4-methylbenzenesulfonic acid;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol (CID 159787400) is 2-(6-chloro-5-methyl-2-pyridinyl)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(3-hydroxyphenyl)-5-methyl-2-pyridinyl]ethanone;(4R)-4-ethyl-2,2-dimethyl-1,3-dioxolane;4-methylbenzenesulfonic acid;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol.

What is the SMILES notation for 2-(6-chloro-5-methyl-2-pyridinyl)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(3-hydroxyphenyl)-5-methyl-2-pyridinyl]ethanone;(4R)-4-ethyl-2,2-dimethyl-1,3-dioxolane;4-methylbenzenesulfonic acid;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol?

The canonical SMILES for 2-(6-chloro-5-methyl-2-pyridinyl)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(3-hydroxyphenyl)-5-methyl-2-pyridinyl]ethanone;(4R)-4-ethyl-2,2-dimethyl-1,3-dioxolane;4-methylbenzenesulfonic acid;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol is CC1(C)OB(c2cccc(O)c2)OC1(C)C.CC[C@@H]1COC(C)(C)O1.Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(O)c1.Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(OC[C@@H](O)CO)c1.Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(OC[C@@H]2COC(C)(C)O2)c1.Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1Cl.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of 2-(6-chloro-5-methyl-2-pyridinyl)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(3-hydroxyphenyl)-5-methyl-2-pyridinyl]ethanone;(4R)-4-ethyl-2,2-dimethyl-1,3-dioxolane;4-methylbenzenesulfonic acid;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol?

The InChIKey is KGLHZSKRBHGTQE-UQHQLHNQSA-N. The full InChI is InChI=1S/C30H29F2NO6.C27H25F2NO6.C24H19F2NO4.C18H14ClF2NO3.C12H17BO3.C7H8O3S.C7H14O2/c1-18-7-9-21(15-26(34)29(11-12-29)20-8-10-24-25(14-20)39-30(31,32)38-24)33-27(18)19-5-4-6-22(13-19)35-16-23-17-36-28(2,3)37-23;1-16-5-7-19(30-25(16)17-3-2-4-21(11-17)34-15-20(32)14-31)13-24(33)26(9-10-26)18-6-8-22-23(12-18)36-27(28,29)35-22;1-14-5-7-17(27-22(14)15-3-2-4-18(28)11-15)13-21(29)23(9-10-23)16-6-8-19-20(12-16)31-24(25,26)30-19;1-10-2-4-12(22-16(10)19)9-15(23)17(6-7-17)11-3-5-13-14(8-11)25-18(20,21)24-13;1-11(2)12(3,4)16-13(15-11)9-6-5-7-10(14)8-9;1-6-2-4-7(5-3-6)11(8,9)10;1-4-6-5-8-7(2,3)9-6/h4-10,13-14,23H,11-12,15-17H2,1-3H3;2-8,11-12,20,31-32H,9-10,13-15H2,1H3;2-8,11-12,28H,9-10,13H2,1H3;2-5,8H,6-7,9H2,1H3;5-8,14H,1-4H3;2-5H,1H3,(H,8,9,10);6H,4-5H2,1-3H3/t23-;20-;;;;;6-/m10....1/s1.

What are the key properties of 2-(6-chloro-5-methyl-2-pyridinyl)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(3-hydroxyphenyl)-5-methyl-2-pyridinyl]ethanone;(4R)-4-ethyl-2,2-dimethyl-1,3-dioxolane;4-methylbenzenesulfonic acid;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol?

2-(6-chloro-5-methyl-2-pyridinyl)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(3-hydroxyphenyl)-5-methyl-2-pyridinyl]ethanone;(4R)-4-ethyl-2,2-dimethyl-1,3-dioxolane;4-methylbenzenesulfonic acid;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol has a molecular weight of 2346.70 g/mol, XLogP of 23.32, 29 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-chloro-5-methyl-2-pyridinyl)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-methyl-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(3-hydroxyphenyl)-5-methyl-2-pyridinyl]ethanone;(4R)-4-ethyl-2,2-dimethyl-1,3-dioxolane;4-methylbenzenesulfonic acid;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol is sourced from PubChem (CID 159787400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).