1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-chlorophenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-ethylsulfonylphenyl)-2-pyridinyl]ethanone;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide

C127H115ClF5N7O20S2 — CID 161462884

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-chlorophenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-ethylsulfonylphenyl)-2-pyridinyl]ethanone;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-chlorophenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-ethylsulfonylphenyl)-2-pyridinyl]ethanone;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide (PubChem CID 161462884) has the molecular formula C127H115ClF5N7O20S2 and a molecular weight of 2253.92 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-chlorophenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-ethylsulfonylphenyl)-2-pyridinyl]ethanone;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-chlorophenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-ethylsulfonylphenyl)-2-pyridinyl]ethanone;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
• PubChem CID: 161462884
• Molecular Formula: C127H115ClF5N7O20S2
• Molecular Weight: 2253.92 g/mol
• Exact Mass: 2251.72
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-chlorophenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-ethylsulfonylphenyl)-2-pyridinyl]ethanone;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
• SMILES: CCS(=O)(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)n2)cc1.COc1ccc(-c2cnc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(C)c2)cc1.Cc1c(-c2cccc(Cl)c2)cnc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)c1C.Cc1cccc(-c2cnc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(C)c2)c1.O=C(Nc1cccc(-c2ccc(S(=O)(=O)N3CCC[C@@H]3CO)cc2)n1)C1(c2ccc(OC(F)(F)F)cc2)CC1
• InChI: InChI=1S/C27H26F3N3O5S.C25H22ClNO3.C25H21F2NO5S.C25H23NO4.C25H23NO3/c28-27(29,30)38-21-10-8-19(9-11-21)26(14-15-26)25(35)32-24-5-1-4-23(31-24)18-6-12-22(13-7-18)39(36,37)33-16-2-3-20(33)17-34;1-15-16(2)21(27-13-20(15)17-4-3-5-19(26)10-17)12-24(28)25(8-9-25)18-6-7-22-23(11-18)30-14-29-22;1-2-34(30,31)19-9-6-16(7-10-19)20-5-3-4-18(28-20)15-23(29)24(12-13-24)17-8-11-21-22(14-17)33-25(26,27)32-21;1-16-11-18(17-3-6-20(28-2)7-4-17)14-26-21(16)13-24(27)25(9-10-25)19-5-8-22-23(12-19)30-15-29-22;1-16-4-3-5-18(10-16)19-11-17(2)21(26-14-19)13-24(27)25(8-9-25)20-6-7-22-23(12-20)29-15-28-22/h1,4-13,20,34H,2-3,14-17H2,(H,31,32,35);3-7,10-11,13H,8-9,12,14H2,1-2H3;3-11,14H,2,12-13,15H2,1H3;3-8,11-12,14H,9-10,13,15H2,1-2H3;3-7,10-12,14H,8-9,13,15H2,1-2H3/t20-;;;;/m1..../s1
• InChIKey: WCAWWIGMYXWLAT-YFDXKITBSA-N
• XLogP: 24.34
• TPSA: 345.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 31
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2253.92
LogP ≤ 5	24.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-chlorophenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-ethylsulfonylphenyl)-2-pyridinyl]ethanone;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-chlorophenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-ethylsulfonylphenyl)-2-pyridinyl]ethanone;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide (CID 161462884) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-chlorophenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-ethylsulfonylphenyl)-2-pyridinyl]ethanone;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-chlorophenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-ethylsulfonylphenyl)-2-pyridinyl]ethanone;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-chlorophenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-ethylsulfonylphenyl)-2-pyridinyl]ethanone;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide is CCS(=O)(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)n2)cc1.COc1ccc(-c2cnc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(C)c2)cc1.Cc1c(-c2cccc(Cl)c2)cnc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)c1C.Cc1cccc(-c2cnc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(C)c2)c1.O=C(Nc1cccc(-c2ccc(S(=O)(=O)N3CCC[C@@H]3CO)cc2)n1)C1(c2ccc(OC(F)(F)F)cc2)CC1.

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-chlorophenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-ethylsulfonylphenyl)-2-pyridinyl]ethanone;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?

The InChIKey is WCAWWIGMYXWLAT-YFDXKITBSA-N. The full InChI is InChI=1S/C27H26F3N3O5S.C25H22ClNO3.C25H21F2NO5S.C25H23NO4.C25H23NO3/c28-27(29,30)38-21-10-8-19(9-11-21)26(14-15-26)25(35)32-24-5-1-4-23(31-24)18-6-12-22(13-7-18)39(36,37)33-16-2-3-20(33)17-34;1-15-16(2)21(27-13-20(15)17-4-3-5-19(26)10-17)12-24(28)25(8-9-25)18-6-7-22-23(11-18)30-14-29-22;1-2-34(30,31)19-9-6-16(7-10-19)20-5-3-4-18(28-20)15-23(29)24(12-13-24)17-8-11-21-22(14-17)33-25(26,27)32-21;1-16-11-18(17-3-6-20(28-2)7-4-17)14-26-21(16)13-24(27)25(9-10-25)19-5-8-22-23(12-19)30-15-29-22;1-16-4-3-5-18(10-16)19-11-17(2)21(26-14-19)13-24(27)25(8-9-25)20-6-7-22-23(12-20)29-15-28-22/h1,4-13,20,34H,2-3,14-17H2,(H,31,32,35);3-7,10-11,13H,8-9,12,14H2,1-2H3;3-11,14H,2,12-13,15H2,1H3;3-8,11-12,14H,9-10,13,15H2,1-2H3;3-7,10-12,14H,8-9,13,15H2,1-2H3/t20-;;;;/m1..../s1.

What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-chlorophenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-ethylsulfonylphenyl)-2-pyridinyl]ethanone;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-chlorophenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-ethylsulfonylphenyl)-2-pyridinyl]ethanone;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide has a molecular weight of 2253.92 g/mol, XLogP of 24.34, 31 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-chlorophenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(4-methoxyphenyl)-3-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-ethylsulfonylphenyl)-2-pyridinyl]ethanone;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 161462884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).