1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-(5-methyl-2-pyridinyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone;1-[[3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]phenyl]methyl]-3-methylurea;1-(4-methoxyphenyl)-N-[5-methyl-6-(3-methylsulfonylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(5-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide;molecular hydrogen
C122H120F9N11O16S — CID 158963954
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-(5-methyl-2-pyridinyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone;1-[[3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]phenyl]methyl]-3-methylurea;1-(4-methoxyphenyl)-N-[5-methyl-6-(3-methylsulfonylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(5-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide;molecular hydrogen
SMILESCNC(=O)NCc1cccc(-c2nc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c1.COc1ccc(C2(C(=O)Nc3ccc(C)c(-c4cccc(S(C)(=O)=O)c4)n3)CC2)cc1.COc1ccc(C2(C(=O)Nc3ccc(C)c(-c4ccccc4)n3)CC2)cc1.Cc1ccc(-c2nc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)nc1.Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(C(F)(F)F)cn1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C27H25F2N3O4.C24H17F5N2O3.C24H20F2N2O3.C24H24N2O4S.C23H22N2O2.6H2/c1-16-6-8-20(32-24(16)18-5-3-4-17(12-18)15-31-25(34)30-2)14-23(33)26(10-11-26)19-7-9-21-22(13-19)36-27(28,29)35-21;1-13-2-5-16(31-21(13)17-6-3-15(12-30-17)23(25,26)27)11-20(32)22(8-9-22)14-4-7-18-19(10-14)34-24(28,29)33-18;1-14-3-7-18(27-13-14)22-15(2)4-6-17(28-22)12-21(29)23(9-10-23)16-5-8-19-20(11-16)31-24(25,26)30-19;1-16-7-12-21(25-22(16)17-5-4-6-20(15-17)31(3,28)29)26-23(27)24(13-14-24)18-8-10-19(30-2)11-9-18;1-16-8-13-20(24-21(16)17-6-4-3-5-7-17)25-22(26)23(14-15-23)18-9-11-19(27-2)12-10-18;;;;;;/h3-9,12-13H,10-11,14-15H2,1-2H3,(H2,30,31,34);2-7,10,12H,8-9,11H2,1H3;3-8,11,13H,9-10,12H2,1-2H3;4-12,15H,13-14H2,1-3H3,(H,25,26,27);3-13H,14-15H2,1-2H3,(H,24,25,26);6*1H
InChIKeyJMYRJBNZXPYZCC-UHFFFAOYSA-N
MW2199.41 g/mol
LogP25.56
Rot. Bonds28
About 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-(5-methyl-2-pyridinyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone;1-[[3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]phenyl]methyl]-3-methylurea;1-(4-methoxyphenyl)-N-[5-methyl-6-(3-methylsulfonylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(5-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide;molecular hydrogen
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-(5-methyl-2-pyridinyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone;1-[[3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]phenyl]methyl]-3-methylurea;1-(4-methoxyphenyl)-N-[5-methyl-6-(3-methylsulfonylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(5-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide;molecular hydrogen (PubChem CID 158963954) has the molecular formula C122H120F9N11O16S and a molecular weight of 2199.41 g/mol. Its IUPAC name is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-(5-methyl-2-pyridinyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone;1-[[3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]phenyl]methyl]-3-methylurea;1-(4-methoxyphenyl)-N-[5-methyl-6-(3-methylsulfonylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(5-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide;molecular hydrogen.
Molecular Properties
| Compound Name | 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-(5-methyl-2-pyridinyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone;1-[[3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]phenyl]methyl]-3-methylurea;1-(4-methoxyphenyl)-N-[5-methyl-6-(3-methylsulfonylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(5-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide;molecular hydrogen |
|---|---|
| PubChem CID | 158963954 |
| Molecular Formula | C122H120F9N11O16S |
| Molecular Weight | 2199.41 g/mol |
| Exact Mass | 2197.85 |
| IUPAC Name | 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-(5-methyl-2-pyridinyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone;1-[[3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]phenyl]methyl]-3-methylurea;1-(4-methoxyphenyl)-N-[5-methyl-6-(3-methylsulfonylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(5-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide;molecular hydrogen |
| SMILES | CNC(=O)NCc1cccc(-c2nc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c1.COc1ccc(C2(C(=O)Nc3ccc(C)c(-c4cccc(S(C)(=O)=O)c4)n3)CC2)cc1.COc1ccc(C2(C(=O)Nc3ccc(C)c(-c4ccccc4)n3)CC2)cc1.Cc1ccc(-c2nc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)nc1.Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(C(F)(F)F)cn1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H] |
| InChI | InChI=1S/C27H25F2N3O4.C24H17F5N2O3.C24H20F2N2O3.C24H24N2O4S.C23H22N2O2.6H2/c1-16-6-8-20(32-24(16)18-5-3-4-17(12-18)15-31-25(34)30-2)14-23(33)26(10-11-26)19-7-9-21-22(13-19)36-27(28,29)35-21;1-13-2-5-16(31-21(13)17-6-3-15(12-30-17)23(25,26)27)11-20(32)22(8-9-22)14-4-7-18-19(10-14)34-24(28,29)33-18;1-14-3-7-18(27-13-14)22-15(2)4-6-17(28-22)12-21(29)23(9-10-23)16-5-8-19-20(11-16)31-24(25,26)30-19;1-16-7-12-21(25-22(16)17-5-4-6-20(15-17)31(3,28)29)26-23(27)24(13-14-24)18-8-10-19(30-2)11-9-18;1-16-8-13-20(24-21(16)17-6-4-3-5-7-17)25-22(26)23(14-15-23)18-9-11-19(27-2)12-10-18;;;;;;/h3-9,12-13H,10-11,14-15H2,1-2H3,(H2,30,31,34);2-7,10,12H,8-9,11H2,1H3;3-8,11,13H,9-10,12H2,1-2H3;4-12,15H,13-14H2,1-3H3,(H,25,26,27);3-13H,14-15H2,1-2H3,(H,24,25,26);6*1H |
| InChIKey | JMYRJBNZXPYZCC-UHFFFAOYSA-N |
| XLogP | 25.56 |
| TPSA | 348.75 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 159 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2199.41 |
| LogP ≤ 5 | 25.56 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 23 |
Frequently Asked Questions
What is the IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-(5-methyl-2-pyridinyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone;1-[[3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]phenyl]methyl]-3-methylurea;1-(4-methoxyphenyl)-N-[5-methyl-6-(3-methylsulfonylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(5-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide;molecular hydrogen?
The IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-(5-methyl-2-pyridinyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone;1-[[3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]phenyl]methyl]-3-methylurea;1-(4-methoxyphenyl)-N-[5-methyl-6-(3-methylsulfonylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(5-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide;molecular hydrogen (CID 158963954) is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-(5-methyl-2-pyridinyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone;1-[[3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]phenyl]methyl]-3-methylurea;1-(4-methoxyphenyl)-N-[5-methyl-6-(3-methylsulfonylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(5-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide;molecular hydrogen.
What is the SMILES notation for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-(5-methyl-2-pyridinyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone;1-[[3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]phenyl]methyl]-3-methylurea;1-(4-methoxyphenyl)-N-[5-methyl-6-(3-methylsulfonylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(5-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide;molecular hydrogen?
The canonical SMILES for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-(5-methyl-2-pyridinyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone;1-[[3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]phenyl]methyl]-3-methylurea;1-(4-methoxyphenyl)-N-[5-methyl-6-(3-methylsulfonylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(5-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide;molecular hydrogen is CNC(=O)NCc1cccc(-c2nc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c1.COc1ccc(C2(C(=O)Nc3ccc(C)c(-c4cccc(S(C)(=O)=O)c4)n3)CC2)cc1.COc1ccc(C2(C(=O)Nc3ccc(C)c(-c4ccccc4)n3)CC2)cc1.Cc1ccc(-c2nc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)nc1.Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(C(F)(F)F)cn1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-(5-methyl-2-pyridinyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone;1-[[3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]phenyl]methyl]-3-methylurea;1-(4-methoxyphenyl)-N-[5-methyl-6-(3-methylsulfonylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(5-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide;molecular hydrogen?
The InChIKey is JMYRJBNZXPYZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O4.C24H17F5N2O3.C24H20F2N2O3.C24H24N2O4S.C23H22N2O2.6H2/c1-16-6-8-20(32-24(16)18-5-3-4-17(12-18)15-31-25(34)30-2)14-23(33)26(10-11-26)19-7-9-21-22(13-19)36-27(28,29)35-21;1-13-2-5-16(31-21(13)17-6-3-15(12-30-17)23(25,26)27)11-20(32)22(8-9-22)14-4-7-18-19(10-14)34-24(28,29)33-18;1-14-3-7-18(27-13-14)22-15(2)4-6-17(28-22)12-21(29)23(9-10-23)16-5-8-19-20(11-16)31-24(25,26)30-19;1-16-7-12-21(25-22(16)17-5-4-6-20(15-17)31(3,28)29)26-23(27)24(13-14-24)18-8-10-19(30-2)11-9-18;1-16-8-13-20(24-21(16)17-6-4-3-5-7-17)25-22(26)23(14-15-23)18-9-11-19(27-2)12-10-18;;;;;;/h3-9,12-13H,10-11,14-15H2,1-2H3,(H2,30,31,34);2-7,10,12H,8-9,11H2,1H3;3-8,11,13H,9-10,12H2,1-2H3;4-12,15H,13-14H2,1-3H3,(H,25,26,27);3-13H,14-15H2,1-2H3,(H,24,25,26);6*1H.
What are the key properties of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-(5-methyl-2-pyridinyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone;1-[[3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]phenyl]methyl]-3-methylurea;1-(4-methoxyphenyl)-N-[5-methyl-6-(3-methylsulfonylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(5-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide;molecular hydrogen?
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-(5-methyl-2-pyridinyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone;1-[[3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]phenyl]methyl]-3-methylurea;1-(4-methoxyphenyl)-N-[5-methyl-6-(3-methylsulfonylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(5-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide;molecular hydrogen has a molecular weight of 2199.41 g/mol, XLogP of 25.56, 28 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-(5-methyl-2-pyridinyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-methyl-6-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone;1-[[3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]phenyl]methyl]-3-methylurea;1-(4-methoxyphenyl)-N-[5-methyl-6-(3-methylsulfonylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-(5-methyl-6-phenyl-2-pyridinyl)cyclopropane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 158963954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158963954 — identifiers, structure, computed properties (public domain)
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