1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-ethylphenyl)-3,4-dimethyl-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;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide

C111H106F2N8O19S3 — CID 158302040

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-ethylphenyl)-3,4-dimethyl-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;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-ethylphenyl)-3,4-dimethyl-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;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide (PubChem CID 158302040) has the molecular formula C111H106F2N8O19S3 and a molecular weight of 1990.30 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-ethylphenyl)-3,4-dimethyl-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;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-ethylphenyl)-3,4-dimethyl-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;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide
• PubChem CID: 158302040
• Molecular Formula: C111H106F2N8O19S3
• Molecular Weight: 1990.30 g/mol
• Exact Mass: 1988.67
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-ethylphenyl)-3,4-dimethyl-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;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide
• 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.O=C(Cc1cccc(-c2ccc(S(=O)(=O)N3CCC(F)(F)C3)cc2)n1)C1(c2ccc3c(c2)OCO3)CC1.O=C(Cc1cccc(-c2ccc(S(=O)(=O)NCCc3ccccn3)cc2)n1)C1(c2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C30H27N3O5S.C27H24F2N2O5S.C27H28N2O6S.C27H27NO3/c34-29(30(14-15-30)22-9-12-27-28(18-22)38-20-37-27)19-24-5-3-6-26(33-24)21-7-10-25(11-8-21)39(35,36)32-17-13-23-4-1-2-16-31-23;28-27(29)12-13-31(16-27)37(33,34)21-7-4-18(5-8-21)22-3-1-2-20(30-22)15-25(32)26(10-11-26)19-6-9-23-24(14-19)36-17-35-23;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/h1-12,16,18,32H,13-15,17,19-20H2;1-9,14H,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
• InChIKey: GMPNAJWXSONNMU-UHFFFAOYSA-N
• XLogP: 17.46
• TPSA: 356.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 32
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1990.30
LogP ≤ 5	17.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-ethylphenyl)-3,4-dimethyl-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;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-ethylphenyl)-3,4-dimethyl-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;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide (CID 158302040) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-ethylphenyl)-3,4-dimethyl-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;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-ethylphenyl)-3,4-dimethyl-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;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-ethylphenyl)-3,4-dimethyl-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;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide 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.O=C(Cc1cccc(-c2ccc(S(=O)(=O)N3CCC(F)(F)C3)cc2)n1)C1(c2ccc3c(c2)OCO3)CC1.O=C(Cc1cccc(-c2ccc(S(=O)(=O)NCCc3ccccn3)cc2)n1)C1(c2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-ethylphenyl)-3,4-dimethyl-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;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide?

The InChIKey is GMPNAJWXSONNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O5S.C27H24F2N2O5S.C27H28N2O6S.C27H27NO3/c34-29(30(14-15-30)22-9-12-27-28(18-22)38-20-37-27)19-24-5-3-6-26(33-24)21-7-10-25(11-8-21)39(35,36)32-17-13-23-4-1-2-16-31-23;28-27(29)12-13-31(16-27)37(33,34)21-7-4-18(5-8-21)22-3-1-2-20(30-22)15-25(32)26(10-11-26)19-6-9-23-24(14-19)36-17-35-23;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/h1-12,16,18,32H,13-15,17,19-20H2;1-9,14H,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.

What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-ethylphenyl)-3,4-dimethyl-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;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide?

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(3,3-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-ethylphenyl)-3,4-dimethyl-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;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide has a molecular weight of 1990.30 g/mol, XLogP of 17.46, 32 rotatable bonds, 3 hydrogen bond donors, and 24 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-difluoropyrrolidin-1-yl)sulfonylphenyl]-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(2-ethylphenyl)-3,4-dimethyl-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;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide is sourced from PubChem (CID 158302040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).