1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-2-pyridinyl]ethanone;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide;molecular hydrogen

C102H106F2N6O17S2 — CID 160700152

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-2-pyridinyl]ethanone;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide;molecular hydrogen

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-2-pyridinyl]ethanone;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide;molecular hydrogen (PubChem CID 160700152) has the molecular formula C102H106F2N6O17S2 and a molecular weight of 1790.12 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-2-pyridinyl]ethanone;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-2-pyridinyl]ethanone;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide;molecular hydrogen
• PubChem CID: 160700152
• Molecular Formula: C102H106F2N6O17S2
• Molecular Weight: 1790.12 g/mol
• Exact Mass: 1788.70
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-2-pyridinyl]ethanone;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide;molecular hydrogen
• SMILES: CCS(O)(O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)n2)cc1.COc1cccc(C2(C(=O)Nc3cccc(-c4ccc(S(=O)(=O)N5CCC[C@@H]5CO)cc4)n3)CC2)c1.Cc1cc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)ncc1-c1ccc(CO)cc1.Cc1cccc(-c2cnc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(C)c2)c1.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C27H29N3O5S.C25H23F2NO5S.C25H23NO4.C25H23NO3.4H2/c1-35-22-7-2-5-20(17-22)27(14-15-27)26(32)29-25-9-3-8-24(28-25)19-10-12-23(13-11-19)36(33,34)30-16-4-6-21(30)18-31;1-2-34(30,31)19-9-6-16(7-10-19)20-5-3-4-18(28-20)15-23(29)24(12-13-24)17-8-11-21-22(14-17)33-25(26,27)32-21;1-16-10-20(26-13-21(16)18-4-2-17(14-27)3-5-18)12-24(28)25(8-9-25)19-6-7-22-23(11-19)30-15-29-22;1-16-4-3-5-18(10-16)19-11-17(2)21(26-14-19)13-24(27)25(8-9-25)20-6-7-22-23(12-20)29-15-28-22;;;;/h2-3,5,7-13,17,21,31H,4,6,14-16,18H2,1H3,(H,28,29,32);3-11,14,30-31H,2,12-13,15H2,1H3;2-7,10-11,13,27H,8-9,12,14-15H2,1H3;3-7,10-12,14H,8-9,13,15H2,1-2H3;4*1H/t21-;;;;;;;/m1......./s1
• InChIKey: RQMYTJXYTLQZOX-KTGMUAFWSA-N
• XLogP: 19.66
• TPSA: 314.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1790.12
LogP ≤ 5	19.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-2-pyridinyl]ethanone;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide;molecular hydrogen?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-2-pyridinyl]ethanone;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide;molecular hydrogen (CID 160700152) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-2-pyridinyl]ethanone;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide;molecular hydrogen.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-2-pyridinyl]ethanone;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide;molecular hydrogen?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-2-pyridinyl]ethanone;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide;molecular hydrogen is CCS(O)(O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)n2)cc1.COc1cccc(C2(C(=O)Nc3cccc(-c4ccc(S(=O)(=O)N5CCC[C@@H]5CO)cc4)n3)CC2)c1.Cc1cc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)ncc1-c1ccc(CO)cc1.Cc1cccc(-c2cnc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(C)c2)c1.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-2-pyridinyl]ethanone;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide;molecular hydrogen?

The InChIKey is RQMYTJXYTLQZOX-KTGMUAFWSA-N. The full InChI is InChI=1S/C27H29N3O5S.C25H23F2NO5S.C25H23NO4.C25H23NO3.4H2/c1-35-22-7-2-5-20(17-22)27(14-15-27)26(32)29-25-9-3-8-24(28-25)19-10-12-23(13-11-19)36(33,34)30-16-4-6-21(30)18-31;1-2-34(30,31)19-9-6-16(7-10-19)20-5-3-4-18(28-20)15-23(29)24(12-13-24)17-8-11-21-22(14-17)33-25(26,27)32-21;1-16-10-20(26-13-21(16)18-4-2-17(14-27)3-5-18)12-24(28)25(8-9-25)19-6-7-22-23(11-19)30-15-29-22;1-16-4-3-5-18(10-16)19-11-17(2)21(26-14-19)13-24(27)25(8-9-25)20-6-7-22-23(12-20)29-15-28-22;;;;/h2-3,5,7-13,17,21,31H,4,6,14-16,18H2,1H3,(H,28,29,32);3-11,14,30-31H,2,12-13,15H2,1H3;2-7,10-11,13,27H,8-9,12,14-15H2,1H3;3-7,10-12,14H,8-9,13,15H2,1-2H3;4*1H/t21-;;;;;;;/m1......./s1.

What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-2-pyridinyl]ethanone;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide;molecular hydrogen?

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-2-pyridinyl]ethanone;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide;molecular hydrogen has a molecular weight of 1790.12 g/mol, XLogP of 19.66, 26 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-2-pyridinyl]ethanone;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 160700152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).