1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2,4-dimethoxypyrimidin-5-yl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-methylphenyl)-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-[5-(1H-indol-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide;1-[1-(1-benzofuran-6-yl)cyclopropyl]-2-[6-(2-chlorophenyl)-2-pyridinyl]ethanone;N-[[4-[6-[2-[1-(1-benzofuran-6-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]-2,2,2-trifluoroacetamide;molecular hydrogen

C122H104ClF3N10O16 — CID 158164158

IUPAC1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2,4-dimethoxypyrimidin-5-yl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-methylphenyl)-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-[5-(1H-indol-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide;1-[1-(1-benzofuran-6-yl)cyclopropyl]-2-[6-(2-chlorophenyl)-2-pyridinyl]ethanone;N-[[4-[6-[2-[1-(1-benzofuran-6-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]-2,2,2-trifluoroacetamide;molecular hydrogen
SMILESCOc1ncc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)c(OC)n1.Cc1cccc(-c2ccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2)c1.O=C(Cc1cccc(-c2ccccc2Cl)n1)C1(c2ccc3ccoc3c2)CC1.O=C(NCc1ccc(-c2cccc(CC(=O)C3(c4ccc5ccoc5c4)CC3)n2)cc1)C(F)(F)F.O=C(Nc1ccc(-c2ccc3[nH]ccc3c2)cn1)C1(c2ccc3c(c2)OCO3)CC1.[H][H].[H][H]
InChIInChI=1S/C27H21F3N2O3.C24H18ClNO2.C24H19N3O3.C24H21NO3.C23H21N3O5.2H2/c28-27(29,30)25(34)31-16-17-4-6-18(7-5-17)22-3-1-2-21(32-22)15-24(33)26(11-12-26)20-9-8-19-10-13-35-23(19)14-20;25-20-6-2-1-5-19(20)21-7-3-4-18(26-21)15-23(27)24(11-12-24)17-9-8-16-10-13-28-22(16)14-17;28-23(24(8-9-24)18-3-5-20-21(12-18)30-14-29-20)27-22-6-2-17(13-26-22)15-1-4-19-16(11-15)7-10-25-19;1-16-3-2-4-17(11-16)18-5-7-20(25-14-18)13-23(26)24(9-10-24)19-6-8-21-22(12-19)28-15-27-21;1-28-21-16(12-24-22(26-21)29-2)17-5-3-4-15(25-17)11-20(27)23(8-9-23)14-6-7-18-19(10-14)31-13-30-18;;/h1-10,13-14H,11-12,15-16H2,(H,31,34);1-10,13-14H,11-12,15H2;1-7,10-13,25H,8-9,14H2,(H,26,27,28);2-8,11-12,14H,9-10,13,15H2,1H3;3-7,10,12H,8-9,11,13H2,1-2H3;2*1H
InChIKeyFWQGSNSERFTOBO-UHFFFAOYSA-N
MW2058.67 g/mol
LogP24.39
Rot. Bonds28

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2,4-dimethoxypyrimidin-5-yl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-methylphenyl)-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-[5-(1H-indol-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide;1-[1-(1-benzofuran-6-yl)cyclopropyl]-2-[6-(2-chlorophenyl)-2-pyridinyl]ethanone;N-[[4-[6-[2-[1-(1-benzofuran-6-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]-2,2,2-trifluoroacetamide;molecular hydrogen

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2,4-dimethoxypyrimidin-5-yl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-methylphenyl)-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-[5-(1H-indol-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide;1-[1-(1-benzofuran-6-yl)cyclopropyl]-2-[6-(2-chlorophenyl)-2-pyridinyl]ethanone;N-[[4-[6-[2-[1-(1-benzofuran-6-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]-2,2,2-trifluoroacetamide;molecular hydrogen (PubChem CID 158164158) has the molecular formula C122H104ClF3N10O16 and a molecular weight of 2058.67 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2,4-dimethoxypyrimidin-5-yl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-methylphenyl)-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-[5-(1H-indol-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide;1-[1-(1-benzofuran-6-yl)cyclopropyl]-2-[6-(2-chlorophenyl)-2-pyridinyl]ethanone;N-[[4-[6-[2-[1-(1-benzofuran-6-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]-2,2,2-trifluoroacetamide;molecular hydrogen.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2,4-dimethoxypyrimidin-5-yl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-methylphenyl)-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-[5-(1H-indol-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide;1-[1-(1-benzofuran-6-yl)cyclopropyl]-2-[6-(2-chlorophenyl)-2-pyridinyl]ethanone;N-[[4-[6-[2-[1-(1-benzofuran-6-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]-2,2,2-trifluoroacetamide;molecular hydrogen
PubChem CID158164158
Molecular FormulaC122H104ClF3N10O16
Molecular Weight2058.67 g/mol
Exact Mass2056.73
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2,4-dimethoxypyrimidin-5-yl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-methylphenyl)-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-[5-(1H-indol-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide;1-[1-(1-benzofuran-6-yl)cyclopropyl]-2-[6-(2-chlorophenyl)-2-pyridinyl]ethanone;N-[[4-[6-[2-[1-(1-benzofuran-6-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]-2,2,2-trifluoroacetamide;molecular hydrogen
SMILESCOc1ncc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)c(OC)n1.Cc1cccc(-c2ccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2)c1.O=C(Cc1cccc(-c2ccccc2Cl)n1)C1(c2ccc3ccoc3c2)CC1.O=C(NCc1ccc(-c2cccc(CC(=O)C3(c4ccc5ccoc5c4)CC3)n2)cc1)C(F)(F)F.O=C(Nc1ccc(-c2ccc3[nH]ccc3c2)cn1)C1(c2ccc3c(c2)OCO3)CC1.[H][H].[H][H]
InChIInChI=1S/C27H21F3N2O3.C24H18ClNO2.C24H19N3O3.C24H21NO3.C23H21N3O5.2H2/c28-27(29,30)25(34)31-16-17-4-6-18(7-5-17)22-3-1-2-21(32-22)15-24(33)26(11-12-26)20-9-8-19-10-13-35-23(19)14-20;25-20-6-2-1-5-19(20)21-7-3-4-18(26-21)15-23(27)24(11-12-24)17-9-8-16-10-13-28-22(16)14-17;28-23(24(8-9-24)18-3-5-20-21(12-18)30-14-29-20)27-22-6-2-17(13-26-22)15-1-4-19-16(11-15)7-10-25-19;1-16-3-2-4-17(11-16)18-5-7-20(25-14-18)13-23(26)24(9-10-24)19-6-8-21-22(12-19)28-15-27-21;1-28-21-16(12-24-22(26-21)29-2)17-5-3-4-15(25-17)11-20(27)23(8-9-23)14-6-7-18-19(10-14)31-13-30-18;;/h1-10,13-14H,11-12,15-16H2,(H,31,34);1-10,13-14H,11-12,15H2;1-7,10-13,25H,8-9,14H2,(H,26,27,28);2-8,11-12,14H,9-10,13,15H2,1H3;3-7,10,12H,8-9,11,13H2,1-2H3;2*1H
InChIKeyFWQGSNSERFTOBO-UHFFFAOYSA-N
XLogP24.39
TPSA332.62 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds28
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002058.67
LogP ≤ 524.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Analyze 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2,4-dimethoxypyrimidin-5-yl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-methylphenyl)-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-[5-(1H-indol-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide;1-[1-(1-benzofuran-6-yl)cyclopropyl]-2-[6-(2-chlorophenyl)-2-pyridinyl]ethanone;N-[[4-[6-[2-[1-(1-benzofuran-6-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]-2,2,2-trifluoroacetamide;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2,4-dimethoxypyrimidin-5-yl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-methylphenyl)-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-[5-(1H-indol-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide;1-[1-(1-benzofuran-6-yl)cyclopropyl]-2-[6-(2-chlorophenyl)-2-pyridinyl]ethanone;N-[[4-[6-[2-[1-(1-benzofuran-6-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]-2,2,2-trifluoroacetamide;molecular hydrogen?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2,4-dimethoxypyrimidin-5-yl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-methylphenyl)-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-[5-(1H-indol-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide;1-[1-(1-benzofuran-6-yl)cyclopropyl]-2-[6-(2-chlorophenyl)-2-pyridinyl]ethanone;N-[[4-[6-[2-[1-(1-benzofuran-6-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]-2,2,2-trifluoroacetamide;molecular hydrogen (CID 158164158) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2,4-dimethoxypyrimidin-5-yl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-methylphenyl)-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-[5-(1H-indol-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide;1-[1-(1-benzofuran-6-yl)cyclopropyl]-2-[6-(2-chlorophenyl)-2-pyridinyl]ethanone;N-[[4-[6-[2-[1-(1-benzofuran-6-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]-2,2,2-trifluoroacetamide;molecular hydrogen.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2,4-dimethoxypyrimidin-5-yl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-methylphenyl)-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-[5-(1H-indol-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide;1-[1-(1-benzofuran-6-yl)cyclopropyl]-2-[6-(2-chlorophenyl)-2-pyridinyl]ethanone;N-[[4-[6-[2-[1-(1-benzofuran-6-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]-2,2,2-trifluoroacetamide;molecular hydrogen?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2,4-dimethoxypyrimidin-5-yl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-methylphenyl)-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-[5-(1H-indol-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide;1-[1-(1-benzofuran-6-yl)cyclopropyl]-2-[6-(2-chlorophenyl)-2-pyridinyl]ethanone;N-[[4-[6-[2-[1-(1-benzofuran-6-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]-2,2,2-trifluoroacetamide;molecular hydrogen is COc1ncc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)c(OC)n1.Cc1cccc(-c2ccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2)c1.O=C(Cc1cccc(-c2ccccc2Cl)n1)C1(c2ccc3ccoc3c2)CC1.O=C(NCc1ccc(-c2cccc(CC(=O)C3(c4ccc5ccoc5c4)CC3)n2)cc1)C(F)(F)F.O=C(Nc1ccc(-c2ccc3[nH]ccc3c2)cn1)C1(c2ccc3c(c2)OCO3)CC1.[H][H].[H][H].
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2,4-dimethoxypyrimidin-5-yl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-methylphenyl)-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-[5-(1H-indol-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide;1-[1-(1-benzofuran-6-yl)cyclopropyl]-2-[6-(2-chlorophenyl)-2-pyridinyl]ethanone;N-[[4-[6-[2-[1-(1-benzofuran-6-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]-2,2,2-trifluoroacetamide;molecular hydrogen?
The InChIKey is FWQGSNSERFTOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N2O3.C24H18ClNO2.C24H19N3O3.C24H21NO3.C23H21N3O5.2H2/c28-27(29,30)25(34)31-16-17-4-6-18(7-5-17)22-3-1-2-21(32-22)15-24(33)26(11-12-26)20-9-8-19-10-13-35-23(19)14-20;25-20-6-2-1-5-19(20)21-7-3-4-18(26-21)15-23(27)24(11-12-24)17-9-8-16-10-13-28-22(16)14-17;28-23(24(8-9-24)18-3-5-20-21(12-18)30-14-29-20)27-22-6-2-17(13-26-22)15-1-4-19-16(11-15)7-10-25-19;1-16-3-2-4-17(11-16)18-5-7-20(25-14-18)13-23(26)24(9-10-24)19-6-8-21-22(12-19)28-15-27-21;1-28-21-16(12-24-22(26-21)29-2)17-5-3-4-15(25-17)11-20(27)23(8-9-23)14-6-7-18-19(10-14)31-13-30-18;;/h1-10,13-14H,11-12,15-16H2,(H,31,34);1-10,13-14H,11-12,15H2;1-7,10-13,25H,8-9,14H2,(H,26,27,28);2-8,11-12,14H,9-10,13,15H2,1H3;3-7,10,12H,8-9,11,13H2,1-2H3;2*1H.
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2,4-dimethoxypyrimidin-5-yl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-methylphenyl)-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-[5-(1H-indol-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide;1-[1-(1-benzofuran-6-yl)cyclopropyl]-2-[6-(2-chlorophenyl)-2-pyridinyl]ethanone;N-[[4-[6-[2-[1-(1-benzofuran-6-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]-2,2,2-trifluoroacetamide;molecular hydrogen?
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2,4-dimethoxypyrimidin-5-yl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-methylphenyl)-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-[5-(1H-indol-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide;1-[1-(1-benzofuran-6-yl)cyclopropyl]-2-[6-(2-chlorophenyl)-2-pyridinyl]ethanone;N-[[4-[6-[2-[1-(1-benzofuran-6-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]-2,2,2-trifluoroacetamide;molecular hydrogen has a molecular weight of 2058.67 g/mol, XLogP of 24.39, 28 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2,4-dimethoxypyrimidin-5-yl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3-methylphenyl)-2-pyridinyl]ethanone;1-(1,3-benzodioxol-5-yl)-N-[5-(1H-indol-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide;1-[1-(1-benzofuran-6-yl)cyclopropyl]-2-[6-(2-chlorophenyl)-2-pyridinyl]ethanone;N-[[4-[6-[2-[1-(1-benzofuran-6-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]-2,2,2-trifluoroacetamide;molecular hydrogen is sourced from PubChem (CID 158164158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).