1-(4H-1,3-benzodioxin-6-yl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(3,4-dimethyl-5-phenyl-2-pyridinyl)ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methyl-3-pyridinyl]benzenesulfonamide;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]-N,N-dimethylbenzamide;N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide

C126H118F3N11O22S3 — CID 162042025

IUPAC1-(4H-1,3-benzodioxin-6-yl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(3,4-dimethyl-5-phenyl-2-pyridinyl)ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methyl-3-pyridinyl]benzenesulfonamide;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]-N,N-dimethylbenzamide;N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
SMILESCN(C)C(=O)c1cccc(-c2ccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2)c1.CNS(=O)(=O)c1ccc(-c2cccc(NC(=O)C3(c4ccc(OC(F)(F)F)cc4)CC3)n2)cc1.Cc1c(-c2ccccc2)cnc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)c1C.Cc1cc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)ncc1-c1ccc(S(N)(=O)=O)cc1.O=C(Nc1cccc(-c2ccc(S(=O)(=O)N3CCC[C@@H]3CO)cc2)n1)C1(c2ccc3c(c2)COCO3)CC1
InChIInChI=1S/C28H29N3O6S.C26H24N2O4.C25H23NO3.C24H22N2O5S.C23H20F3N3O4S/c32-16-22-3-2-14-31(22)38(34,35)23-9-6-19(7-10-23)24-4-1-5-26(29-24)30-27(33)28(12-13-28)21-8-11-25-20(15-21)17-36-18-37-25;1-28(2)25(30)18-5-3-4-17(12-18)19-6-8-21(27-15-19)14-24(29)26(10-11-26)20-7-9-22-23(13-20)32-16-31-22;1-16-17(2)21(26-14-20(16)18-6-4-3-5-7-18)13-24(27)25(10-11-25)19-8-9-22-23(12-19)29-15-28-22;1-15-10-18(26-13-20(15)16-2-5-19(6-3-16)32(25,28)29)12-23(27)24(8-9-24)17-4-7-21-22(11-17)31-14-30-21;1-27-34(31,32)18-11-5-15(6-12-18)19-3-2-4-20(28-19)29-21(30)22(13-14-22)16-7-9-17(10-8-16)33-23(24,25)26/h1,4-11,15,22,32H,2-3,12-14,16-18H2,(H,29,30,33);3-9,12-13,15H,10-11,14,16H2,1-2H3;3-9,12,14H,10-11,13,15H2,1-2H3;2-7,10-11,13H,8-9,12,14H2,1H3,(H2,25,28,29);2-12,27H,13-14H2,1H3,(H,28,29,30)/t22-;;;;/m1..../s1
InChIKeyYXKDOXZIMVTVAR-VTTXPQSASA-N
MW2291.58 g/mol
LogP19.89
Rot. Bonds31

About 1-(4H-1,3-benzodioxin-6-yl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(3,4-dimethyl-5-phenyl-2-pyridinyl)ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methyl-3-pyridinyl]benzenesulfonamide;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]-N,N-dimethylbenzamide;N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide

1-(4H-1,3-benzodioxin-6-yl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(3,4-dimethyl-5-phenyl-2-pyridinyl)ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methyl-3-pyridinyl]benzenesulfonamide;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]-N,N-dimethylbenzamide;N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide (PubChem CID 162042025) has the molecular formula C126H118F3N11O22S3 and a molecular weight of 2291.58 g/mol. Its IUPAC name is 1-(4H-1,3-benzodioxin-6-yl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(3,4-dimethyl-5-phenyl-2-pyridinyl)ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methyl-3-pyridinyl]benzenesulfonamide;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]-N,N-dimethylbenzamide;N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(4H-1,3-benzodioxin-6-yl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(3,4-dimethyl-5-phenyl-2-pyridinyl)ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methyl-3-pyridinyl]benzenesulfonamide;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]-N,N-dimethylbenzamide;N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
PubChem CID162042025
Molecular FormulaC126H118F3N11O22S3
Molecular Weight2291.58 g/mol
Exact Mass2289.76
IUPAC Name1-(4H-1,3-benzodioxin-6-yl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(3,4-dimethyl-5-phenyl-2-pyridinyl)ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methyl-3-pyridinyl]benzenesulfonamide;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]-N,N-dimethylbenzamide;N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
SMILESCN(C)C(=O)c1cccc(-c2ccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2)c1.CNS(=O)(=O)c1ccc(-c2cccc(NC(=O)C3(c4ccc(OC(F)(F)F)cc4)CC3)n2)cc1.Cc1c(-c2ccccc2)cnc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)c1C.Cc1cc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)ncc1-c1ccc(S(N)(=O)=O)cc1.O=C(Nc1cccc(-c2ccc(S(=O)(=O)N3CCC[C@@H]3CO)cc2)n1)C1(c2ccc3c(c2)COCO3)CC1
InChIInChI=1S/C28H29N3O6S.C26H24N2O4.C25H23NO3.C24H22N2O5S.C23H20F3N3O4S/c32-16-22-3-2-14-31(22)38(34,35)23-9-6-19(7-10-23)24-4-1-5-26(29-24)30-27(33)28(12-13-28)21-8-11-25-20(15-21)17-36-18-37-25;1-28(2)25(30)18-5-3-4-17(12-18)19-6-8-21(27-15-19)14-24(29)26(10-11-26)20-7-9-22-23(13-20)32-16-31-22;1-16-17(2)21(26-14-20(16)18-6-4-3-5-7-18)13-24(27)25(10-11-25)19-8-9-22-23(12-19)29-15-28-22;1-15-10-18(26-13-20(15)16-2-5-19(6-3-16)32(25,28)29)12-23(27)24(8-9-24)17-4-7-21-22(11-17)31-14-30-21;1-27-34(31,32)18-11-5-15(6-12-18)19-3-2-4-20(28-19)29-21(30)22(13-14-22)16-7-9-17(10-8-16)33-23(24,25)26/h1,4-11,15,22,32H,2-3,12-14,16-18H2,(H,29,30,33);3-9,12-13,15H,10-11,14,16H2,1-2H3;3-9,12,14H,10-11,13,15H2,1-2H3;2-7,10-11,13H,8-9,12,14H2,1H3,(H2,25,28,29);2-12,27H,13-14H2,1H3,(H,28,29,30)/t22-;;;;/m1..../s1
InChIKeyYXKDOXZIMVTVAR-VTTXPQSASA-N
XLogP19.89
TPSA441.18 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds31
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002291.58
LogP ≤ 519.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Analyze 1-(4H-1,3-benzodioxin-6-yl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(3,4-dimethyl-5-phenyl-2-pyridinyl)ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methyl-3-pyridinyl]benzenesulfonamide;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]-N,N-dimethylbenzamide;N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4H-1,3-benzodioxin-6-yl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(3,4-dimethyl-5-phenyl-2-pyridinyl)ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methyl-3-pyridinyl]benzenesulfonamide;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]-N,N-dimethylbenzamide;N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(4H-1,3-benzodioxin-6-yl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(3,4-dimethyl-5-phenyl-2-pyridinyl)ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methyl-3-pyridinyl]benzenesulfonamide;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]-N,N-dimethylbenzamide;N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide (CID 162042025) is 1-(4H-1,3-benzodioxin-6-yl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(3,4-dimethyl-5-phenyl-2-pyridinyl)ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methyl-3-pyridinyl]benzenesulfonamide;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]-N,N-dimethylbenzamide;N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(4H-1,3-benzodioxin-6-yl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(3,4-dimethyl-5-phenyl-2-pyridinyl)ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methyl-3-pyridinyl]benzenesulfonamide;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]-N,N-dimethylbenzamide;N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(4H-1,3-benzodioxin-6-yl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(3,4-dimethyl-5-phenyl-2-pyridinyl)ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methyl-3-pyridinyl]benzenesulfonamide;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]-N,N-dimethylbenzamide;N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide is CN(C)C(=O)c1cccc(-c2ccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2)c1.CNS(=O)(=O)c1ccc(-c2cccc(NC(=O)C3(c4ccc(OC(F)(F)F)cc4)CC3)n2)cc1.Cc1c(-c2ccccc2)cnc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)c1C.Cc1cc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)ncc1-c1ccc(S(N)(=O)=O)cc1.O=C(Nc1cccc(-c2ccc(S(=O)(=O)N3CCC[C@@H]3CO)cc2)n1)C1(c2ccc3c(c2)COCO3)CC1.
What is the InChIKey of 1-(4H-1,3-benzodioxin-6-yl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(3,4-dimethyl-5-phenyl-2-pyridinyl)ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methyl-3-pyridinyl]benzenesulfonamide;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]-N,N-dimethylbenzamide;N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
The InChIKey is YXKDOXZIMVTVAR-VTTXPQSASA-N. The full InChI is InChI=1S/C28H29N3O6S.C26H24N2O4.C25H23NO3.C24H22N2O5S.C23H20F3N3O4S/c32-16-22-3-2-14-31(22)38(34,35)23-9-6-19(7-10-23)24-4-1-5-26(29-24)30-27(33)28(12-13-28)21-8-11-25-20(15-21)17-36-18-37-25;1-28(2)25(30)18-5-3-4-17(12-18)19-6-8-21(27-15-19)14-24(29)26(10-11-26)20-7-9-22-23(13-20)32-16-31-22;1-16-17(2)21(26-14-20(16)18-6-4-3-5-7-18)13-24(27)25(10-11-25)19-8-9-22-23(12-19)29-15-28-22;1-15-10-18(26-13-20(15)16-2-5-19(6-3-16)32(25,28)29)12-23(27)24(8-9-24)17-4-7-21-22(11-17)31-14-30-21;1-27-34(31,32)18-11-5-15(6-12-18)19-3-2-4-20(28-19)29-21(30)22(13-14-22)16-7-9-17(10-8-16)33-23(24,25)26/h1,4-11,15,22,32H,2-3,12-14,16-18H2,(H,29,30,33);3-9,12-13,15H,10-11,14,16H2,1-2H3;3-9,12,14H,10-11,13,15H2,1-2H3;2-7,10-11,13H,8-9,12,14H2,1H3,(H2,25,28,29);2-12,27H,13-14H2,1H3,(H,28,29,30)/t22-;;;;/m1..../s1.
What are the key properties of 1-(4H-1,3-benzodioxin-6-yl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(3,4-dimethyl-5-phenyl-2-pyridinyl)ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methyl-3-pyridinyl]benzenesulfonamide;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]-N,N-dimethylbenzamide;N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
1-(4H-1,3-benzodioxin-6-yl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(3,4-dimethyl-5-phenyl-2-pyridinyl)ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methyl-3-pyridinyl]benzenesulfonamide;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]-N,N-dimethylbenzamide;N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide has a molecular weight of 2291.58 g/mol, XLogP of 19.89, 31 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4H-1,3-benzodioxin-6-yl)-N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(3,4-dimethyl-5-phenyl-2-pyridinyl)ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methyl-3-pyridinyl]benzenesulfonamide;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]-N,N-dimethylbenzamide;N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 162042025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).