1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-benzylpyrazin-2-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-6-methyl-3-pyridinyl]ethanone;4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-phenyl-3-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-propan-2-yl-3-pyridinyl)ethanone;4-[2-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methylpyrimidin-4-yl]cyclohexa-2,4-dien-1-one;molecular hydrogen

C139H127F2N9O22S — CID 159193897

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-benzylpyrazin-2-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-6-methyl-3-pyridinyl]ethanone;4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-phenyl-3-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-propan-2-yl-3-pyridinyl)ethanone;4-[2-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methylpyrimidin-4-yl]cyclohexa-2,4-dien-1-one;molecular hydrogen

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-benzylpyrazin-2-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-6-methyl-3-pyridinyl]ethanone;4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-phenyl-3-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-propan-2-yl-3-pyridinyl)ethanone;4-[2-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methylpyrimidin-4-yl]cyclohexa-2,4-dien-1-one;molecular hydrogen (PubChem CID 159193897) has the molecular formula C139H127F2N9O22S and a molecular weight of 2345.65 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-benzylpyrazin-2-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-6-methyl-3-pyridinyl]ethanone;4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-phenyl-3-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-propan-2-yl-3-pyridinyl)ethanone;4-[2-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methylpyrimidin-4-yl]cyclohexa-2,4-dien-1-one;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-benzylpyrazin-2-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-6-methyl-3-pyridinyl]ethanone;4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-phenyl-3-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-propan-2-yl-3-pyridinyl)ethanone;4-[2-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methylpyrimidin-4-yl]cyclohexa-2,4-dien-1-one;molecular hydrogen
• PubChem CID: 159193897
• Molecular Formula: C139H127F2N9O22S
• Molecular Weight: 2345.65 g/mol
• Exact Mass: 2343.88
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-benzylpyrazin-2-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-6-methyl-3-pyridinyl]ethanone;4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-phenyl-3-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-propan-2-yl-3-pyridinyl)ethanone;4-[2-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methylpyrimidin-4-yl]cyclohexa-2,4-dien-1-one;molecular hydrogen
• SMILES: CC(C)c1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cn1.CNS(=O)(=O)c1ccc(-c2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)cnc2C)cc1.Cc1cnc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1C1=CCC(=O)C=C1.Cc1ncc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(CO)cc1.O=C(Cc1ccc(-c2ccccc2)nc1)C1(c2ccc3c(c2)OCO3)CC1.O=C(Cc1cncc(Cc2ccccc2)n1)C1(c2ccc3c(c2)OCO3)CC1.[H][H]
• InChI: InChI=1S/C25H24N2O5S.C25H23NO4.C23H18F2N2O4.C23H20N2O3.C23H19NO3.C20H21NO3.H2/c1-16-21(18-3-6-20(7-4-18)33(29,30)26-2)11-17(14-27-16)12-24(28)25(9-10-25)19-5-8-22-23(13-19)32-15-31-22;1-16-21(19-4-2-17(14-27)3-5-19)10-18(13-26-16)11-24(28)25(8-9-25)20-6-7-22-23(12-20)30-15-29-22;1-13-12-26-20(27-21(13)14-2-5-16(28)6-3-14)11-19(29)22(8-9-22)15-4-7-17-18(10-15)31-23(24,25)30-17;26-22(23(8-9-23)17-6-7-20-21(11-17)28-15-27-20)12-19-14-24-13-18(25-19)10-16-4-2-1-3-5-16;25-22(12-16-6-8-19(24-14-16)17-4-2-1-3-5-17)23(10-11-23)18-7-9-20-21(13-18)27-15-26-20;1-13(2)16-5-3-14(11-21-16)9-19(22)20(7-8-20)15-4-6-17-18(10-15)24-12-23-17;/h3-8,11,13-14,26H,9-10,12,15H2,1-2H3;2-7,10,12-13,27H,8-9,11,14-15H2,1H3;2-5,7,10,12H,6,8-9,11H2,1H3;1-7,11,13-14H,8-10,12,15H2;1-9,13-14H,10-12,15H2;3-6,10-11,13H,7-9,12H2,1-2H3;1H
• InChIKey: KOKPKWALWQARNN-UHFFFAOYSA-N
• XLogP: 23.50
• TPSA: 399.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 34
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2345.65
LogP ≤ 5	23.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-benzylpyrazin-2-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-6-methyl-3-pyridinyl]ethanone;4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-phenyl-3-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-propan-2-yl-3-pyridinyl)ethanone;4-[2-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methylpyrimidin-4-yl]cyclohexa-2,4-dien-1-one;molecular hydrogen?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-benzylpyrazin-2-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-6-methyl-3-pyridinyl]ethanone;4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-phenyl-3-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-propan-2-yl-3-pyridinyl)ethanone;4-[2-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methylpyrimidin-4-yl]cyclohexa-2,4-dien-1-one;molecular hydrogen (CID 159193897) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-benzylpyrazin-2-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-6-methyl-3-pyridinyl]ethanone;4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-phenyl-3-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-propan-2-yl-3-pyridinyl)ethanone;4-[2-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methylpyrimidin-4-yl]cyclohexa-2,4-dien-1-one;molecular hydrogen.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-benzylpyrazin-2-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-6-methyl-3-pyridinyl]ethanone;4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-phenyl-3-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-propan-2-yl-3-pyridinyl)ethanone;4-[2-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methylpyrimidin-4-yl]cyclohexa-2,4-dien-1-one;molecular hydrogen?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-benzylpyrazin-2-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-6-methyl-3-pyridinyl]ethanone;4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-phenyl-3-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-propan-2-yl-3-pyridinyl)ethanone;4-[2-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methylpyrimidin-4-yl]cyclohexa-2,4-dien-1-one;molecular hydrogen is CC(C)c1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cn1.CNS(=O)(=O)c1ccc(-c2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)cnc2C)cc1.Cc1cnc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1C1=CCC(=O)C=C1.Cc1ncc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(CO)cc1.O=C(Cc1ccc(-c2ccccc2)nc1)C1(c2ccc3c(c2)OCO3)CC1.O=C(Cc1cncc(Cc2ccccc2)n1)C1(c2ccc3c(c2)OCO3)CC1.[H][H].

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-benzylpyrazin-2-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-6-methyl-3-pyridinyl]ethanone;4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-phenyl-3-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-propan-2-yl-3-pyridinyl)ethanone;4-[2-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methylpyrimidin-4-yl]cyclohexa-2,4-dien-1-one;molecular hydrogen?

The InChIKey is KOKPKWALWQARNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S.C25H23NO4.C23H18F2N2O4.C23H20N2O3.C23H19NO3.C20H21NO3.H2/c1-16-21(18-3-6-20(7-4-18)33(29,30)26-2)11-17(14-27-16)12-24(28)25(9-10-25)19-5-8-22-23(13-19)32-15-31-22;1-16-21(19-4-2-17(14-27)3-5-19)10-18(13-26-16)11-24(28)25(8-9-25)20-6-7-22-23(12-20)30-15-29-22;1-13-12-26-20(27-21(13)14-2-5-16(28)6-3-14)11-19(29)22(8-9-22)15-4-7-17-18(10-15)31-23(24,25)30-17;26-22(23(8-9-23)17-6-7-20-21(11-17)28-15-27-20)12-19-14-24-13-18(25-19)10-16-4-2-1-3-5-16;25-22(12-16-6-8-19(24-14-16)17-4-2-1-3-5-17)23(10-11-23)18-7-9-20-21(13-18)27-15-26-20;1-13(2)16-5-3-14(11-21-16)9-19(22)20(7-8-20)15-4-6-17-18(10-15)24-12-23-17;/h3-8,11,13-14,26H,9-10,12,15H2,1-2H3;2-7,10,12-13,27H,8-9,11,14-15H2,1H3;2-5,7,10,12H,6,8-9,11H2,1H3;1-7,11,13-14H,8-10,12,15H2;1-9,13-14H,10-12,15H2;3-6,10-11,13H,7-9,12H2,1-2H3;1H.

What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-benzylpyrazin-2-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-6-methyl-3-pyridinyl]ethanone;4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-phenyl-3-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-propan-2-yl-3-pyridinyl)ethanone;4-[2-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methylpyrimidin-4-yl]cyclohexa-2,4-dien-1-one;molecular hydrogen?

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-benzylpyrazin-2-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-6-methyl-3-pyridinyl]ethanone;4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-phenyl-3-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-propan-2-yl-3-pyridinyl)ethanone;4-[2-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methylpyrimidin-4-yl]cyclohexa-2,4-dien-1-one;molecular hydrogen has a molecular weight of 2345.65 g/mol, XLogP of 23.50, 34 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-benzylpyrazin-2-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-6-methyl-3-pyridinyl]ethanone;4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-phenyl-3-pyridinyl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-propan-2-yl-3-pyridinyl)ethanone;4-[2-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methylpyrimidin-4-yl]cyclohexa-2,4-dien-1-one;molecular hydrogen is sourced from PubChem (CID 159193897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).