1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluorocyclopentyl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-ethylphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-6-methyl-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide;molecular hydrogen

C107H109F2N5O18S2 — CID 160897588

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluorocyclopentyl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-ethylphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-6-methyl-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide;molecular hydrogen

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluorocyclopentyl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-ethylphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-6-methyl-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide;molecular hydrogen (PubChem CID 160897588) has the molecular formula C107H109F2N5O18S2 and a molecular weight of 1855.20 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluorocyclopentyl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-ethylphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-6-methyl-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluorocyclopentyl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-ethylphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-6-methyl-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide;molecular hydrogen
• PubChem CID: 160897588
• Molecular Formula: C107H109F2N5O18S2
• Molecular Weight: 1855.20 g/mol
• Exact Mass: 1853.72
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluorocyclopentyl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-ethylphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-6-methyl-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide;molecular hydrogen
• SMILES: CC(C)(CO)NS(=O)(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.CCc1ccccc1-c1cnc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)c(C)c1C.Cc1nc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)ccc1-c1ccc(CO)cc1.O=C(Cc1cccc(-c2ccc(S(=O)(=O)C3CCC(F)(F)C3)cc2)n1)C1(c2ccc3c(c2)OCO3)CC1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C28H25F2NO5S.C27H28N2O6S.C27H27NO3.C25H23NO4.3H2/c29-28(30)11-10-22(16-28)37(33,34)21-7-4-18(5-8-21)23-3-1-2-20(31-23)15-26(32)27(12-13-27)19-6-9-24-25(14-19)36-17-35-24;1-26(2,16-30)29-36(32,33)21-9-6-18(7-10-21)22-5-3-4-20(28-22)15-25(31)27(12-13-27)19-8-11-23-24(14-19)35-17-34-23;1-4-19-7-5-6-8-21(19)22-15-28-23(18(3)17(22)2)14-26(29)27(11-12-27)20-9-10-24-25(13-20)31-16-30-24;1-16-21(18-4-2-17(14-27)3-5-18)8-7-20(26-16)13-24(28)25(10-11-25)19-6-9-22-23(12-19)30-15-29-22;;;/h1-9,14,22H,10-13,15-17H2;3-11,14,29-30H,12-13,15-17H2,1-2H3;5-10,13,15H,4,11-12,14,16H2,1-3H3;2-9,12,27H,10-11,13-15H2,1H3;3*1H
• InChIKey: SPBQQFNZYGCRSV-UHFFFAOYSA-N
• XLogP: 19.01
• TPSA: 314.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1855.20
LogP ≤ 5	19.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluorocyclopentyl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-ethylphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-6-methyl-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide;molecular hydrogen?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluorocyclopentyl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-ethylphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-6-methyl-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide;molecular hydrogen (CID 160897588) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluorocyclopentyl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-ethylphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-6-methyl-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide;molecular hydrogen.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluorocyclopentyl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-ethylphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-6-methyl-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide;molecular hydrogen?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluorocyclopentyl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-ethylphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-6-methyl-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide;molecular hydrogen is CC(C)(CO)NS(=O)(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.CCc1ccccc1-c1cnc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)c(C)c1C.Cc1nc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)ccc1-c1ccc(CO)cc1.O=C(Cc1cccc(-c2ccc(S(=O)(=O)C3CCC(F)(F)C3)cc2)n1)C1(c2ccc3c(c2)OCO3)CC1.[H][H].[H][H].[H][H].

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluorocyclopentyl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-ethylphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-6-methyl-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide;molecular hydrogen?

The InChIKey is SPBQQFNZYGCRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2NO5S.C27H28N2O6S.C27H27NO3.C25H23NO4.3H2/c29-28(30)11-10-22(16-28)37(33,34)21-7-4-18(5-8-21)23-3-1-2-20(31-23)15-26(32)27(12-13-27)19-6-9-24-25(14-19)36-17-35-24;1-26(2,16-30)29-36(32,33)21-9-6-18(7-10-21)22-5-3-4-20(28-22)15-25(31)27(12-13-27)19-8-11-23-24(14-19)35-17-34-23;1-4-19-7-5-6-8-21(19)22-15-28-23(18(3)17(22)2)14-26(29)27(11-12-27)20-9-10-24-25(13-20)31-16-30-24;1-16-21(18-4-2-17(14-27)3-5-18)8-7-20(26-16)13-24(28)25(10-11-25)19-6-9-22-23(12-19)30-15-29-22;;;/h1-9,14,22H,10-13,15-17H2;3-11,14,29-30H,12-13,15-17H2,1-2H3;5-10,13,15H,4,11-12,14,16H2,1-3H3;2-9,12,27H,10-11,13-15H2,1H3;3*1H.

What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluorocyclopentyl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-ethylphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-6-methyl-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide;molecular hydrogen?

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluorocyclopentyl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-ethylphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-6-methyl-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide;molecular hydrogen has a molecular weight of 1855.20 g/mol, XLogP of 19.01, 28 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluorocyclopentyl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-ethylphenyl)-3,4-dimethyl-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-6-methyl-2-pyridinyl]ethanone;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 160897588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).