1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-4-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide;molecular hydrogen

C135H136N8O24S3 — CID 160867138

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-4-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide;molecular hydrogen

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-4-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide;molecular hydrogen (PubChem CID 160867138) has the molecular formula C135H136N8O24S3 and a molecular weight of 2350.81 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-4-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-4-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide;molecular hydrogen
• PubChem CID: 160867138
• Molecular Formula: C135H136N8O24S3
• Molecular Weight: 2350.81 g/mol
• Exact Mass: 2348.88
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-4-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide;molecular hydrogen
• SMILES: CC1CCC(C)N1S(=O)(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.CC1CCCN1S(=O)(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.CC[C@H](CO)NS(=O)(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.COc1ccc(-c2cnc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(C)c2C)cc1.COc1ccc(-c2cnc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)cc2C)cc1.[H][H]
• InChI: InChI=1S/C29H30N2O5S.C28H28N2O5S.C27H28N2O6S.C26H25NO4.C25H23NO4.H2/c1-19-6-7-20(2)31(19)37(33,34)24-11-8-21(9-12-24)25-5-3-4-23(30-25)17-28(32)29(14-15-29)22-10-13-26-27(16-22)36-18-35-26;1-19-4-3-15-30(19)36(32,33)23-10-7-20(8-11-23)24-6-2-5-22(29-24)17-27(31)28(13-14-28)21-9-12-25-26(16-21)35-18-34-25;1-2-20(16-30)29-36(32,33)22-9-6-18(7-10-22)23-5-3-4-21(28-23)15-26(31)27(12-13-27)19-8-11-24-25(14-19)35-17-34-24;1-16-17(2)22(27-14-21(16)18-4-7-20(29-3)8-5-18)13-25(28)26(10-11-26)19-6-9-23-24(12-19)31-15-30-23;1-16-11-19(26-14-21(16)17-3-6-20(28-2)7-4-17)13-24(27)25(9-10-25)18-5-8-22-23(12-18)30-15-29-22;/h3-5,8-13,16,19-20H,6-7,14-15,17-18H2,1-2H3;2,5-12,16,19H,3-4,13-15,17-18H2,1H3;3-11,14,20,29-30H,2,12-13,15-17H2,1H3;4-9,12,14H,10-11,13,15H2,1-3H3;3-8,11-12,14H,9-10,13,15H2,1-2H3;1H/t;;20-;;;/m..1.../s1
• InChIKey: SLGNRSXABBMUNY-HRKAIKAZSA-N
• XLogP: 22.58
• TPSA: 401.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 29
• Rotatable Bonds: 36
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2350.81
LogP ≤ 5	22.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-4-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide;molecular hydrogen?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-4-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide;molecular hydrogen (CID 160867138) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-4-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide;molecular hydrogen.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-4-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide;molecular hydrogen?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-4-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide;molecular hydrogen is CC1CCC(C)N1S(=O)(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.CC1CCCN1S(=O)(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.CC[C@H](CO)NS(=O)(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.COc1ccc(-c2cnc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(C)c2C)cc1.COc1ccc(-c2cnc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)cc2C)cc1.[H][H].

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-4-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide;molecular hydrogen?

The InChIKey is SLGNRSXABBMUNY-HRKAIKAZSA-N. The full InChI is InChI=1S/C29H30N2O5S.C28H28N2O5S.C27H28N2O6S.C26H25NO4.C25H23NO4.H2/c1-19-6-7-20(2)31(19)37(33,34)24-11-8-21(9-12-24)25-5-3-4-23(30-25)17-28(32)29(14-15-29)22-10-13-26-27(16-22)36-18-35-26;1-19-4-3-15-30(19)36(32,33)23-10-7-20(8-11-23)24-6-2-5-22(29-24)17-27(31)28(13-14-28)21-9-12-25-26(16-21)35-18-34-25;1-2-20(16-30)29-36(32,33)22-9-6-18(7-10-22)23-5-3-4-21(28-23)15-26(31)27(12-13-27)19-8-11-24-25(14-19)35-17-34-24;1-16-17(2)22(27-14-21(16)18-4-7-20(29-3)8-5-18)13-25(28)26(10-11-26)19-6-9-23-24(12-19)31-15-30-23;1-16-11-19(26-14-21(16)17-3-6-20(28-2)7-4-17)13-24(27)25(9-10-25)18-5-8-22-23(12-18)30-15-29-22;/h3-5,8-13,16,19-20H,6-7,14-15,17-18H2,1-2H3;2,5-12,16,19H,3-4,13-15,17-18H2,1H3;3-11,14,20,29-30H,2,12-13,15-17H2,1H3;4-9,12,14H,10-11,13,15H2,1-3H3;3-8,11-12,14H,9-10,13,15H2,1-2H3;1H/t;;20-;;;/m..1.../s1.

What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-4-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide;molecular hydrogen?

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-4-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide;molecular hydrogen has a molecular weight of 2350.81 g/mol, XLogP of 22.58, 36 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-4-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 160867138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).