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-[4-methyl-5-(3-propan-2-ylphenyl)-2-pyridinyl]ethanone;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol;4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate

C104H105ClF3N6O15S- — CID 159690855

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-[4-methyl-5-(3-propan-2-ylphenyl)-2-pyridinyl]ethanone;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol;4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate

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-[4-methyl-5-(3-propan-2-ylphenyl)-2-pyridinyl]ethanone;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol;4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate (PubChem CID 159690855) has the molecular formula C104H105ClF3N6O15S- and a molecular weight of 1803.52 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-[4-methyl-5-(3-propan-2-ylphenyl)-2-pyridinyl]ethanone;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol;4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate.

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-[4-methyl-5-(3-propan-2-ylphenyl)-2-pyridinyl]ethanone;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol;4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate
• PubChem CID: 159690855
• Molecular Formula: C104H105ClF3N6O15S-
• Molecular Weight: 1803.52 g/mol
• Exact Mass: 1801.70
• 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-[4-methyl-5-(3-propan-2-ylphenyl)-2-pyridinyl]ethanone;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol;4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate
• SMILES: 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.Cc1cc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)ncc1-c1cccc(C(C)C)c1.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/C27H27NO3.C25H22ClNO3.C25H23NO4.C22H17F3N2O4S.C5H11NO.3H2/c1-17(2)19-5-4-6-20(12-19)23-15-28-22(11-18(23)3)14-26(29)27(9-10-27)21-7-8-24-25(13-21)31-16-30-24;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;1-16-11-18(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;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;;;/h4-8,11-13,15,17H,9-10,14,16H2,1-3H3;3-7,10-11,13H,8-9,12,14H2,1-2H3;3-8,11-12,14H,9-10,13,15H2,1-2H3;1-11H,12-13H2,(H,29,30)(H,26,27,28);5-7H,1-4H2;3*1H/p-1/t;;;;5-;;;/m....1.../s1
• InChIKey: NMWQZHATDHHRKQ-OFHZXVQWSA-M
• XLogP: 21.01
• TPSA: 278.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1803.52
LogP ≤ 5	21.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

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-[4-methyl-5-(3-propan-2-ylphenyl)-2-pyridinyl]ethanone;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol;4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate?

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-[4-methyl-5-(3-propan-2-ylphenyl)-2-pyridinyl]ethanone;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol;4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate (CID 159690855) 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-[4-methyl-5-(3-propan-2-ylphenyl)-2-pyridinyl]ethanone;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol;4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate.

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-[4-methyl-5-(3-propan-2-ylphenyl)-2-pyridinyl]ethanone;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol;4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate?

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-[4-methyl-5-(3-propan-2-ylphenyl)-2-pyridinyl]ethanone;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol;4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate is 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.Cc1cc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)ncc1-c1cccc(C(C)C)c1.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-(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-[4-methyl-5-(3-propan-2-ylphenyl)-2-pyridinyl]ethanone;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol;4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate?

The InChIKey is NMWQZHATDHHRKQ-OFHZXVQWSA-M. The full InChI is InChI=1S/C27H27NO3.C25H22ClNO3.C25H23NO4.C22H17F3N2O4S.C5H11NO.3H2/c1-17(2)19-5-4-6-20(12-19)23-15-28-22(11-18(23)3)14-26(29)27(9-10-27)21-7-8-24-25(13-21)31-16-30-24;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;1-16-11-18(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;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;;;/h4-8,11-13,15,17H,9-10,14,16H2,1-3H3;3-7,10-11,13H,8-9,12,14H2,1-2H3;3-8,11-12,14H,9-10,13,15H2,1-2H3;1-11H,12-13H2,(H,29,30)(H,26,27,28);5-7H,1-4H2;3*1H/p-1/t;;;;5-;;;/m....1.../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-[4-methyl-5-(3-propan-2-ylphenyl)-2-pyridinyl]ethanone;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol;4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate?

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-[4-methyl-5-(3-propan-2-ylphenyl)-2-pyridinyl]ethanone;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol;4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate has a molecular weight of 1803.52 g/mol, XLogP of 21.01, 24 rotatable bonds, 3 hydrogen bond donors, and 20 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-[4-methyl-5-(3-propan-2-ylphenyl)-2-pyridinyl]ethanone;molecular hydrogen;[(2R)-pyrrolidin-2-yl]methanol;4-[6-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-pyridinyl]benzenesulfinate is sourced from PubChem (CID 159690855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).