5-bromo-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;2-[6-bromo-2-[(4-methoxyphenyl)methyl]-4-methyl-3-oxo-1-propylisoindol-1-yl]ethyl methanesulfonate;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;1'-(2,2-difluoroethyl)-5-[(5-methoxypyrimidin-4-yl)amino]-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one;1,1-difluoro-2-iodoethane;5-methoxypyrimidin-4-amine

C94H109Br3F6IN13O12S — CID 157314108

About 5-bromo-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;2-[6-bromo-2-[(4-methoxyphenyl)methyl]-4-methyl-3-oxo-1-propylisoindol-1-yl]ethyl methanesulfonate;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;1'-(2,2-difluoroethyl)-5-[(5-methoxypyrimidin-4-yl)amino]-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one;1,1-difluoro-2-iodoethane;5-methoxypyrimidin-4-amine

5-bromo-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;2-[6-bromo-2-[(4-methoxyphenyl)methyl]-4-methyl-3-oxo-1-propylisoindol-1-yl]ethyl methanesulfonate;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;1'-(2,2-difluoroethyl)-5-[(5-methoxypyrimidin-4-yl)amino]-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one;1,1-difluoro-2-iodoethane;5-methoxypyrimidin-4-amine (PubChem CID 157314108) has the molecular formula C94H109Br3F6IN13O12S and a molecular weight of 2125.66 g/mol. Its IUPAC name is 5-bromo-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;2-[6-bromo-2-[(4-methoxyphenyl)methyl]-4-methyl-3-oxo-1-propylisoindol-1-yl]ethyl methanesulfonate;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;1'-(2,2-difluoroethyl)-5-[(5-methoxypyrimidin-4-yl)amino]-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one;1,1-difluoro-2-iodoethane;5-methoxypyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-bromo-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;2-[6-bromo-2-[(4-methoxyphenyl)methyl]-4-methyl-3-oxo-1-propylisoindol-1-yl]ethyl methanesulfonate;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;1'-(2,2-difluoroethyl)-5-[(5-methoxypyrimidin-4-yl)amino]-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one;1,1-difluoro-2-iodoethane;5-methoxypyrimidin-4-amine
• PubChem CID: 157314108
• Molecular Formula: C94H109Br3F6IN13O12S
• Molecular Weight: 2125.66 g/mol
• Exact Mass: 2121.45
• IUPAC Name: 5-bromo-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;2-[6-bromo-2-[(4-methoxyphenyl)methyl]-4-methyl-3-oxo-1-propylisoindol-1-yl]ethyl methanesulfonate;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;1'-(2,2-difluoroethyl)-5-[(5-methoxypyrimidin-4-yl)amino]-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one;1,1-difluoro-2-iodoethane;5-methoxypyrimidin-4-amine
• SMILES: CCCC1(CCOS(C)(=O)=O)c2cc(Br)cc(C)c2C(=O)N1Cc1ccc(OC)cc1.COc1ccc(CN2C(=O)c3c(C)cc(Br)cc3C23CCN(CC(F)F)CC3)cc1.COc1ccc(CN2C(=O)c3c(C)cc(Br)cc3C23CCNCC3)cc1.COc1cncnc1N.COc1cncnc1Nc1cc(C)c2c(c1)C1(CCN(CC(F)F)CC1)NC2=O.FC(F)CI
• InChI: InChI=1S/C23H25BrF2N2O2.C23H28BrNO5S.C21H23BrN2O2.C20H23F2N5O2.C5H7N3O.C2H3F2I/c1-15-11-17(24)12-19-21(15)22(29)28(13-16-3-5-18(30-2)6-4-16)23(19)7-9-27(10-8-23)14-20(25)26;1-5-10-23(11-12-30-31(4,27)28)20-14-18(24)13-16(2)21(20)22(26)25(23)15-17-6-8-19(29-3)9-7-17;1-14-11-16(22)12-18-19(14)20(25)24(21(18)7-9-23-10-8-21)13-15-3-5-17(26-2)6-4-15;1-12-7-13(25-18-15(29-2)9-23-11-24-18)8-14-17(12)19(28)26-20(14)3-5-27(6-4-20)10-16(21)22;1-9-4-2-7-3-8-5(4)6;3-2(4)1-5/h3-6,11-12,20H,7-10,13-14H2,1-2H3;6-9,13-14H,5,10-12,15H2,1-4H3;3-6,11-12,23H,7-10,13H2,1-2H3;7-9,11,16H,3-6,10H2,1-2H3,(H,26,28)(H,23,24,25);2-3H,1H3,(H2,6,7,8);2H,1H2
• InChIKey: BDJQKTQGGWQQSI-UHFFFAOYSA-N
• XLogP: 18.35
• TPSA: 287.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2125.66
LogP ≤ 5	18.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;2-[6-bromo-2-[(4-methoxyphenyl)methyl]-4-methyl-3-oxo-1-propylisoindol-1-yl]ethyl methanesulfonate;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;1'-(2,2-difluoroethyl)-5-[(5-methoxypyrimidin-4-yl)amino]-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one;1,1-difluoro-2-iodoethane;5-methoxypyrimidin-4-amine?

The IUPAC name of 5-bromo-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;2-[6-bromo-2-[(4-methoxyphenyl)methyl]-4-methyl-3-oxo-1-propylisoindol-1-yl]ethyl methanesulfonate;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;1'-(2,2-difluoroethyl)-5-[(5-methoxypyrimidin-4-yl)amino]-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one;1,1-difluoro-2-iodoethane;5-methoxypyrimidin-4-amine (CID 157314108) is 5-bromo-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;2-[6-bromo-2-[(4-methoxyphenyl)methyl]-4-methyl-3-oxo-1-propylisoindol-1-yl]ethyl methanesulfonate;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;1'-(2,2-difluoroethyl)-5-[(5-methoxypyrimidin-4-yl)amino]-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one;1,1-difluoro-2-iodoethane;5-methoxypyrimidin-4-amine.

What is the SMILES notation for 5-bromo-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;2-[6-bromo-2-[(4-methoxyphenyl)methyl]-4-methyl-3-oxo-1-propylisoindol-1-yl]ethyl methanesulfonate;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;1'-(2,2-difluoroethyl)-5-[(5-methoxypyrimidin-4-yl)amino]-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one;1,1-difluoro-2-iodoethane;5-methoxypyrimidin-4-amine?

The canonical SMILES for 5-bromo-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;2-[6-bromo-2-[(4-methoxyphenyl)methyl]-4-methyl-3-oxo-1-propylisoindol-1-yl]ethyl methanesulfonate;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;1'-(2,2-difluoroethyl)-5-[(5-methoxypyrimidin-4-yl)amino]-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one;1,1-difluoro-2-iodoethane;5-methoxypyrimidin-4-amine is CCCC1(CCOS(C)(=O)=O)c2cc(Br)cc(C)c2C(=O)N1Cc1ccc(OC)cc1.COc1ccc(CN2C(=O)c3c(C)cc(Br)cc3C23CCN(CC(F)F)CC3)cc1.COc1ccc(CN2C(=O)c3c(C)cc(Br)cc3C23CCNCC3)cc1.COc1cncnc1N.COc1cncnc1Nc1cc(C)c2c(c1)C1(CCN(CC(F)F)CC1)NC2=O.FC(F)CI.

What is the InChIKey of 5-bromo-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;2-[6-bromo-2-[(4-methoxyphenyl)methyl]-4-methyl-3-oxo-1-propylisoindol-1-yl]ethyl methanesulfonate;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;1'-(2,2-difluoroethyl)-5-[(5-methoxypyrimidin-4-yl)amino]-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one;1,1-difluoro-2-iodoethane;5-methoxypyrimidin-4-amine?

The InChIKey is BDJQKTQGGWQQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrF2N2O2.C23H28BrNO5S.C21H23BrN2O2.C20H23F2N5O2.C5H7N3O.C2H3F2I/c1-15-11-17(24)12-19-21(15)22(29)28(13-16-3-5-18(30-2)6-4-16)23(19)7-9-27(10-8-23)14-20(25)26;1-5-10-23(11-12-30-31(4,27)28)20-14-18(24)13-16(2)21(20)22(26)25(23)15-17-6-8-19(29-3)9-7-17;1-14-11-16(22)12-18-19(14)20(25)24(21(18)7-9-23-10-8-21)13-15-3-5-17(26-2)6-4-15;1-12-7-13(25-18-15(29-2)9-23-11-24-18)8-14-17(12)19(28)26-20(14)3-5-27(6-4-20)10-16(21)22;1-9-4-2-7-3-8-5(4)6;3-2(4)1-5/h3-6,11-12,20H,7-10,13-14H2,1-2H3;6-9,13-14H,5,10-12,15H2,1-4H3;3-6,11-12,23H,7-10,13H2,1-2H3;7-9,11,16H,3-6,10H2,1-2H3,(H,26,28)(H,23,24,25);2-3H,1H3,(H2,6,7,8);2H,1H2.

What are the key properties of 5-bromo-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;2-[6-bromo-2-[(4-methoxyphenyl)methyl]-4-methyl-3-oxo-1-propylisoindol-1-yl]ethyl methanesulfonate;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;1'-(2,2-difluoroethyl)-5-[(5-methoxypyrimidin-4-yl)amino]-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one;1,1-difluoro-2-iodoethane;5-methoxypyrimidin-4-amine?

5-bromo-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;2-[6-bromo-2-[(4-methoxyphenyl)methyl]-4-methyl-3-oxo-1-propylisoindol-1-yl]ethyl methanesulfonate;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;1'-(2,2-difluoroethyl)-5-[(5-methoxypyrimidin-4-yl)amino]-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one;1,1-difluoro-2-iodoethane;5-methoxypyrimidin-4-amine has a molecular weight of 2125.66 g/mol, XLogP of 18.35, 24 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;2-[6-bromo-2-[(4-methoxyphenyl)methyl]-4-methyl-3-oxo-1-propylisoindol-1-yl]ethyl methanesulfonate;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;1'-(2,2-difluoroethyl)-5-[(5-methoxypyrimidin-4-yl)amino]-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one;1,1-difluoro-2-iodoethane;5-methoxypyrimidin-4-amine is sourced from PubChem (CID 157314108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).