1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4-dimethyl-5-(4-propan-2-ylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-methyl-5-phenyl-2-pyridinyl)ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methyl-3-pyridinyl]-N-methylbenzenesulfinamide;1-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]phenyl]propan-1-one;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;hydrate

C126H116F3N7O19S — CID 157248161

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4-dimethyl-5-(4-propan-2-ylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-methyl-5-phenyl-2-pyridinyl)ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methyl-3-pyridinyl]-N-methylbenzenesulfinamide;1-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]phenyl]propan-1-one;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;hydrate

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4-dimethyl-5-(4-propan-2-ylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-methyl-5-phenyl-2-pyridinyl)ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methyl-3-pyridinyl]-N-methylbenzenesulfinamide;1-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]phenyl]propan-1-one;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;hydrate (PubChem CID 157248161) has the molecular formula C126H116F3N7O19S and a molecular weight of 2121.40 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4-dimethyl-5-(4-propan-2-ylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-methyl-5-phenyl-2-pyridinyl)ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methyl-3-pyridinyl]-N-methylbenzenesulfinamide;1-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]phenyl]propan-1-one;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;hydrate.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4-dimethyl-5-(4-propan-2-ylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-methyl-5-phenyl-2-pyridinyl)ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methyl-3-pyridinyl]-N-methylbenzenesulfinamide;1-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]phenyl]propan-1-one;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;hydrate
• PubChem CID: 157248161
• Molecular Formula: C126H116F3N7O19S
• Molecular Weight: 2121.40 g/mol
• Exact Mass: 2119.80
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4-dimethyl-5-(4-propan-2-ylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-methyl-5-phenyl-2-pyridinyl)ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methyl-3-pyridinyl]-N-methylbenzenesulfinamide;1-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]phenyl]propan-1-one;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;hydrate
• SMILES: CCC(=O)c1ccc(-c2ccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2)cc1.CNS(=O)c1ccc(-c2cnc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)cc2C)cc1.Cc1c(-c2ccc(C(C)C)cc2)cnc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)c1C.Cc1nc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)ccc1-c1ccccc1.O.O=C(Nc1cccc(-c2ccc(OC(F)(F)F)cc2)n1)C1(c2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C28H29NO3.C26H23NO4.C25H24N2O4S.C24H21NO3.C23H17F3N2O4.H2O/c1-17(2)20-5-7-21(8-6-20)23-15-29-24(19(4)18(23)3)14-27(30)28(11-12-28)22-9-10-25-26(13-22)32-16-31-25;1-2-22(28)18-5-3-17(4-6-18)19-7-9-21(27-15-19)14-25(29)26(11-12-26)20-8-10-23-24(13-20)31-16-30-23;1-16-11-19(27-14-21(16)17-3-6-20(7-4-17)32(29)26-2)13-24(28)25(9-10-25)18-5-8-22-23(12-18)31-15-30-22;1-16-20(17-5-3-2-4-6-17)9-8-19(25-16)14-23(26)24(11-12-24)18-7-10-21-22(13-18)28-15-27-21;24-23(25,26)32-16-7-4-14(5-8-16)17-2-1-3-20(27-17)28-21(29)22(10-11-22)15-6-9-18-19(12-15)31-13-30-18;/h5-10,13,15,17H,11-12,14,16H2,1-4H3;3-10,13,15H,2,11-12,14,16H2,1H3;3-8,11-12,14,26H,9-10,13,15H2,1-2H3;2-10,13H,11-12,14-15H2,1H3;1-9,12H,10-11,13H2,(H,27,28,29);1H2
• InChIKey: JGDVGWXESXOFRF-UHFFFAOYSA-N
• XLogP: 23.70
• TPSA: 341.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 30
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2121.40
LogP ≤ 5	23.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4-dimethyl-5-(4-propan-2-ylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-methyl-5-phenyl-2-pyridinyl)ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methyl-3-pyridinyl]-N-methylbenzenesulfinamide;1-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]phenyl]propan-1-one;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;hydrate?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4-dimethyl-5-(4-propan-2-ylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-methyl-5-phenyl-2-pyridinyl)ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methyl-3-pyridinyl]-N-methylbenzenesulfinamide;1-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]phenyl]propan-1-one;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;hydrate (CID 157248161) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4-dimethyl-5-(4-propan-2-ylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-methyl-5-phenyl-2-pyridinyl)ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methyl-3-pyridinyl]-N-methylbenzenesulfinamide;1-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]phenyl]propan-1-one;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;hydrate.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4-dimethyl-5-(4-propan-2-ylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-methyl-5-phenyl-2-pyridinyl)ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methyl-3-pyridinyl]-N-methylbenzenesulfinamide;1-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]phenyl]propan-1-one;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;hydrate?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4-dimethyl-5-(4-propan-2-ylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-methyl-5-phenyl-2-pyridinyl)ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methyl-3-pyridinyl]-N-methylbenzenesulfinamide;1-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]phenyl]propan-1-one;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;hydrate is CCC(=O)c1ccc(-c2ccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2)cc1.CNS(=O)c1ccc(-c2cnc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)cc2C)cc1.Cc1c(-c2ccc(C(C)C)cc2)cnc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)c1C.Cc1nc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)ccc1-c1ccccc1.O.O=C(Nc1cccc(-c2ccc(OC(F)(F)F)cc2)n1)C1(c2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4-dimethyl-5-(4-propan-2-ylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-methyl-5-phenyl-2-pyridinyl)ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methyl-3-pyridinyl]-N-methylbenzenesulfinamide;1-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]phenyl]propan-1-one;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;hydrate?

The InChIKey is JGDVGWXESXOFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO3.C26H23NO4.C25H24N2O4S.C24H21NO3.C23H17F3N2O4.H2O/c1-17(2)20-5-7-21(8-6-20)23-15-29-24(19(4)18(23)3)14-27(30)28(11-12-28)22-9-10-25-26(13-22)32-16-31-25;1-2-22(28)18-5-3-17(4-6-18)19-7-9-21(27-15-19)14-25(29)26(11-12-26)20-8-10-23-24(13-20)31-16-30-23;1-16-11-19(27-14-21(16)17-3-6-20(7-4-17)32(29)26-2)13-24(28)25(9-10-25)18-5-8-22-23(12-18)31-15-30-22;1-16-20(17-5-3-2-4-6-17)9-8-19(25-16)14-23(26)24(11-12-24)18-7-10-21-22(13-18)28-15-27-21;24-23(25,26)32-16-7-4-14(5-8-16)17-2-1-3-20(27-17)28-21(29)22(10-11-22)15-6-9-18-19(12-15)31-13-30-18;/h5-10,13,15,17H,11-12,14,16H2,1-4H3;3-10,13,15H,2,11-12,14,16H2,1H3;3-8,11-12,14,26H,9-10,13,15H2,1-2H3;2-10,13H,11-12,14-15H2,1H3;1-9,12H,10-11,13H2,(H,27,28,29);1H2.

What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4-dimethyl-5-(4-propan-2-ylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-methyl-5-phenyl-2-pyridinyl)ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methyl-3-pyridinyl]-N-methylbenzenesulfinamide;1-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]phenyl]propan-1-one;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;hydrate?

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4-dimethyl-5-(4-propan-2-ylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-methyl-5-phenyl-2-pyridinyl)ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methyl-3-pyridinyl]-N-methylbenzenesulfinamide;1-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]phenyl]propan-1-one;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;hydrate has a molecular weight of 2121.40 g/mol, XLogP of 23.70, 30 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4-dimethyl-5-(4-propan-2-ylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(6-methyl-5-phenyl-2-pyridinyl)ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methyl-3-pyridinyl]-N-methylbenzenesulfinamide;1-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]phenyl]propan-1-one;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;hydrate is sourced from PubChem (CID 157248161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).