1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-chlorophenyl)-4-methyl-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide;tert-butyl 3-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]phenyl]propanoate;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone;molecular hydrogen

C133H131ClF2N8O23S2 — CID 157377922

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-chlorophenyl)-4-methyl-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide;tert-butyl 3-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]phenyl]propanoate;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone;molecular hydrogen

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-chlorophenyl)-4-methyl-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide;tert-butyl 3-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]phenyl]propanoate;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone;molecular hydrogen (PubChem CID 157377922) has the molecular formula C133H131ClF2N8O23S2 and a molecular weight of 2347.13 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-chlorophenyl)-4-methyl-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide;tert-butyl 3-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]phenyl]propanoate;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-chlorophenyl)-4-methyl-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide;tert-butyl 3-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]phenyl]propanoate;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone;molecular hydrogen
• PubChem CID: 157377922
• Molecular Formula: C133H131ClF2N8O23S2
• Molecular Weight: 2347.13 g/mol
• Exact Mass: 2344.84
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-chlorophenyl)-4-methyl-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide;tert-butyl 3-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]phenyl]propanoate;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone;molecular hydrogen
• SMILES: CC(C)(C)OC(=O)CCc1ccc(-c2ccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2)cc1.CNC(=O)c1cccc(-c2ccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2C)c1.CNS(=O)(=O)c1ccc(-c2ccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2C)cc1.Cc1cc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)ncc1-c1ccc(Cl)cc1.O=C(Cc1cccc(-c2ccc(S(=O)(=O)N3CCC[C@@H]3CO)cc2)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C30H31NO5.C28H26F2N2O6S.C26H24N2O4.C25H24N2O5S.C24H20ClNO3.3H2/c1-29(2,3)36-28(33)13-6-20-4-7-21(8-5-20)22-9-11-24(31-18-22)17-27(32)30(14-15-30)23-10-12-25-26(16-23)35-19-34-25;29-28(30)37-24-11-8-19(15-25(24)38-28)27(12-13-27)26(34)16-20-3-1-5-23(31-20)18-6-9-22(10-7-18)39(35,36)32-14-2-4-21(32)17-33;1-16-21(17-4-3-5-18(12-17)25(30)27-2)8-7-20(28-16)14-24(29)26(10-11-26)19-6-9-22-23(13-19)32-15-31-22;1-16-21(17-3-7-20(8-4-17)33(29,30)26-2)9-6-19(27-16)14-24(28)25(11-12-25)18-5-10-22-23(13-18)32-15-31-22;1-15-10-19(26-13-20(15)16-2-5-18(25)6-3-16)12-23(27)24(8-9-24)17-4-7-21-22(11-17)29-14-28-21;;;/h4-5,7-12,16,18H,6,13-15,17,19H2,1-3H3;1,3,5-11,15,21,33H,2,4,12-14,16-17H2;3-9,12-13H,10-11,14-15H2,1-2H3,(H,27,30);3-10,13,26H,11-12,14-15H2,1-2H3;2-7,10-11,13H,8-9,12,14H2,1H3;3*1H/t;21-;;;;;;/m.1....../s1
• InChIKey: BKNJWLJHHUWCLG-VMFRHDKSSA-N
• XLogP: 23.20
• TPSA: 401.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 34
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2347.13
LogP ≤ 5	23.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-chlorophenyl)-4-methyl-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide;tert-butyl 3-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]phenyl]propanoate;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone;molecular hydrogen?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-chlorophenyl)-4-methyl-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide;tert-butyl 3-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]phenyl]propanoate;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone;molecular hydrogen (CID 157377922) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-chlorophenyl)-4-methyl-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide;tert-butyl 3-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]phenyl]propanoate;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone;molecular hydrogen.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-chlorophenyl)-4-methyl-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide;tert-butyl 3-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]phenyl]propanoate;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone;molecular hydrogen?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-chlorophenyl)-4-methyl-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide;tert-butyl 3-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]phenyl]propanoate;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone;molecular hydrogen is CC(C)(C)OC(=O)CCc1ccc(-c2ccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2)cc1.CNC(=O)c1cccc(-c2ccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2C)c1.CNS(=O)(=O)c1ccc(-c2ccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2C)cc1.Cc1cc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)ncc1-c1ccc(Cl)cc1.O=C(Cc1cccc(-c2ccc(S(=O)(=O)N3CCC[C@@H]3CO)cc2)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.[H][H].[H][H].[H][H].

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-chlorophenyl)-4-methyl-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide;tert-butyl 3-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]phenyl]propanoate;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone;molecular hydrogen?

The InChIKey is BKNJWLJHHUWCLG-VMFRHDKSSA-N. The full InChI is InChI=1S/C30H31NO5.C28H26F2N2O6S.C26H24N2O4.C25H24N2O5S.C24H20ClNO3.3H2/c1-29(2,3)36-28(33)13-6-20-4-7-21(8-5-20)22-9-11-24(31-18-22)17-27(32)30(14-15-30)23-10-12-25-26(16-23)35-19-34-25;29-28(30)37-24-11-8-19(15-25(24)38-28)27(12-13-27)26(34)16-20-3-1-5-23(31-20)18-6-9-22(10-7-18)39(35,36)32-14-2-4-21(32)17-33;1-16-21(17-4-3-5-18(12-17)25(30)27-2)8-7-20(28-16)14-24(29)26(10-11-26)19-6-9-22-23(13-19)32-15-31-22;1-16-21(17-3-7-20(8-4-17)33(29,30)26-2)9-6-19(27-16)14-24(28)25(11-12-25)18-5-10-22-23(13-18)32-15-31-22;1-15-10-19(26-13-20(15)16-2-5-18(25)6-3-16)12-23(27)24(8-9-24)17-4-7-21-22(11-17)29-14-28-21;;;/h4-5,7-12,16,18H,6,13-15,17,19H2,1-3H3;1,3,5-11,15,21,33H,2,4,12-14,16-17H2;3-9,12-13H,10-11,14-15H2,1-2H3,(H,27,30);3-10,13,26H,11-12,14-15H2,1-2H3;2-7,10-11,13H,8-9,12,14H2,1H3;3*1H/t;21-;;;;;;/m.1....../s1.

What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-chlorophenyl)-4-methyl-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide;tert-butyl 3-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]phenyl]propanoate;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone;molecular hydrogen?

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-chlorophenyl)-4-methyl-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide;tert-butyl 3-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]phenyl]propanoate;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone;molecular hydrogen has a molecular weight of 2347.13 g/mol, XLogP of 23.20, 34 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-chlorophenyl)-4-methyl-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide;tert-butyl 3-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]phenyl]propanoate;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]ethanone;molecular hydrogen is sourced from PubChem (CID 157377922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).