1-(1,3-benzodioxol-5-yl)-N-[5-(3-chlorophenyl)-3,4-dimethyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxyphenyl)-3-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(4-methylsulfinamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol;4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate;hydrate

C122H119ClF5N12O20S2- — CID 159299950

About 1-(1,3-benzodioxol-5-yl)-N-[5-(3-chlorophenyl)-3,4-dimethyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxyphenyl)-3-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(4-methylsulfinamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol;4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate;hydrate

1-(1,3-benzodioxol-5-yl)-N-[5-(3-chlorophenyl)-3,4-dimethyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxyphenyl)-3-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(4-methylsulfinamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol;4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate;hydrate (PubChem CID 159299950) has the molecular formula C122H119ClF5N12O20S2- and a molecular weight of 2267.93 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[5-(3-chlorophenyl)-3,4-dimethyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxyphenyl)-3-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(4-methylsulfinamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol;4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate;hydrate.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[5-(3-chlorophenyl)-3,4-dimethyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxyphenyl)-3-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(4-methylsulfinamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol;4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate;hydrate
• PubChem CID: 159299950
• Molecular Formula: C122H119ClF5N12O20S2-
• Molecular Weight: 2267.93 g/mol
• Exact Mass: 2265.77
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[5-(3-chlorophenyl)-3,4-dimethyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxyphenyl)-3-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(4-methylsulfinamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol;4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate;hydrate
• SMILES: CNS(=O)c1ccc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)n2)cc1.COc1ccc(-c2cnc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(C)c2)cc1.Cc1c(-c2cccc(Cl)c2)cnc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)c1C.Cc1cccc(-c2cnc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(C)c2)c1.O.O=C(Nc1cccc(-c2ccc(S(=O)[O-])cc2)n1)C1(c2ccc(OC(F)(F)F)cc2)CC1.OC[C@H]1CCCN1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C24H21ClN2O3.C24H22N2O4.C24H22N2O3.C23H19F2N3O4S.C22H17F3N2O4S.C5H11NO.H2O.3H2/c1-14-15(2)22(26-12-19(14)16-4-3-5-18(25)10-16)27-23(28)24(8-9-24)17-6-7-20-21(11-17)30-13-29-20;1-15-11-17(16-3-6-19(28-2)7-4-16)13-25-22(15)26-23(27)24(9-10-24)18-5-8-20-21(12-18)30-14-29-20;1-15-4-3-5-17(10-15)18-11-16(2)22(25-13-18)26-23(27)24(8-9-24)19-6-7-20-21(12-19)29-14-28-20;1-26-33(30)16-8-5-14(6-9-16)17-3-2-4-20(27-17)28-21(29)22(11-12-22)15-7-10-18-19(13-15)32-23(24,25)31-18;23-22(24,25)31-16-8-6-15(7-9-16)21(12-13-21)20(28)27-19-3-1-2-18(26-19)14-4-10-17(11-5-14)32(29)30;7-4-5-2-1-3-6-5;;;;/h3-7,10-12H,8-9,13H2,1-2H3,(H,26,27,28);3-8,11-13H,9-10,14H2,1-2H3,(H,25,26,27);3-7,10-13H,8-9,14H2,1-2H3,(H,25,26,27);2-10,13,26H,11-12H2,1H3,(H,27,28,29);1-11H,12-13H2,(H,29,30)(H,26,27,28);5-7H,1-4H2;1H2;3*1H/p-1/t;;;;;5-;;;;/m.....1..../s1
• InChIKey: BMRALNALJXDQDP-NKQNCUSRSA-M
• XLogP: 22.83
• TPSA: 435.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2267.93
LogP ≤ 5	22.83
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-(3-chlorophenyl)-3,4-dimethyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxyphenyl)-3-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(4-methylsulfinamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol;4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate;hydrate?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-(3-chlorophenyl)-3,4-dimethyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxyphenyl)-3-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(4-methylsulfinamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol;4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate;hydrate (CID 159299950) is 1-(1,3-benzodioxol-5-yl)-N-[5-(3-chlorophenyl)-3,4-dimethyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxyphenyl)-3-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(4-methylsulfinamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol;4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate;hydrate.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[5-(3-chlorophenyl)-3,4-dimethyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxyphenyl)-3-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(4-methylsulfinamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol;4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate;hydrate?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[5-(3-chlorophenyl)-3,4-dimethyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxyphenyl)-3-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(4-methylsulfinamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol;4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate;hydrate is CNS(=O)c1ccc(-c2cccc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)n2)cc1.COc1ccc(-c2cnc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(C)c2)cc1.Cc1c(-c2cccc(Cl)c2)cnc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)c1C.Cc1cccc(-c2cnc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(C)c2)c1.O.O=C(Nc1cccc(-c2ccc(S(=O)[O-])cc2)n1)C1(c2ccc(OC(F)(F)F)cc2)CC1.OC[C@H]1CCCN1.[H][H].[H][H].[H][H].

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[5-(3-chlorophenyl)-3,4-dimethyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxyphenyl)-3-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(4-methylsulfinamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol;4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate;hydrate?

The InChIKey is BMRALNALJXDQDP-NKQNCUSRSA-M. The full InChI is InChI=1S/C24H21ClN2O3.C24H22N2O4.C24H22N2O3.C23H19F2N3O4S.C22H17F3N2O4S.C5H11NO.H2O.3H2/c1-14-15(2)22(26-12-19(14)16-4-3-5-18(25)10-16)27-23(28)24(8-9-24)17-6-7-20-21(11-17)30-13-29-20;1-15-11-17(16-3-6-19(28-2)7-4-16)13-25-22(15)26-23(27)24(9-10-24)18-5-8-20-21(12-18)30-14-29-20;1-15-4-3-5-17(10-15)18-11-16(2)22(25-13-18)26-23(27)24(8-9-24)19-6-7-20-21(12-19)29-14-28-20;1-26-33(30)16-8-5-14(6-9-16)17-3-2-4-20(27-17)28-21(29)22(11-12-22)15-7-10-18-19(13-15)32-23(24,25)31-18;23-22(24,25)31-16-8-6-15(7-9-16)21(12-13-21)20(28)27-19-3-1-2-18(26-19)14-4-10-17(11-5-14)32(29)30;7-4-5-2-1-3-6-5;;;;/h3-7,10-12H,8-9,13H2,1-2H3,(H,26,27,28);3-8,11-13H,9-10,14H2,1-2H3,(H,25,26,27);3-7,10-13H,8-9,14H2,1-2H3,(H,25,26,27);2-10,13,26H,11-12H2,1H3,(H,27,28,29);1-11H,12-13H2,(H,29,30)(H,26,27,28);5-7H,1-4H2;1H2;3*1H/p-1/t;;;;;5-;;;;/m.....1..../s1.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[5-(3-chlorophenyl)-3,4-dimethyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxyphenyl)-3-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(4-methylsulfinamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol;4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate;hydrate?

1-(1,3-benzodioxol-5-yl)-N-[5-(3-chlorophenyl)-3,4-dimethyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxyphenyl)-3-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(4-methylsulfinamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol;4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate;hydrate has a molecular weight of 2267.93 g/mol, XLogP of 22.83, 26 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N-[5-(3-chlorophenyl)-3,4-dimethyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxyphenyl)-3-methyl-2-pyridinyl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(4-methylsulfinamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol;4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate;hydrate is sourced from PubChem (CID 159299950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).