2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(pyrrolidin-1-ylmethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-(pyrrolidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]ethanone

C98H102F5N17O4S2 — CID 159613503

About 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(pyrrolidin-1-ylmethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-(pyrrolidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]ethanone

2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(pyrrolidin-1-ylmethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-(pyrrolidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]ethanone (PubChem CID 159613503) has the molecular formula C98H102F5N17O4S2 and a molecular weight of 1741.13 g/mol. Its IUPAC name is 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(pyrrolidin-1-ylmethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-(pyrrolidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(pyrrolidin-1-ylmethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-(pyrrolidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]ethanone
• PubChem CID: 159613503
• Molecular Formula: C98H102F5N17O4S2
• Molecular Weight: 1741.13 g/mol
• Exact Mass: 1739.77
• IUPAC Name: 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(pyrrolidin-1-ylmethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-(pyrrolidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]ethanone
• SMILES: CN(C)Cc1ccc2c(c1)CN(C(=O)Cc1nc(-c3cccs3)ccc1N)C2.Nc1ccc(-c2ccc(F)cc2)nc1CC(=O)N1Cc2ccc(CN3CCC(C(F)(F)F)C3)cc2C1.Nc1ccc(-c2ccc(F)cc2)nc1CC(=O)N1Cc2ccc(CN3CCCC3)nc2C1.Nc1ccc(-c2cccs2)nc1CC(=O)N1Cc2ccc(CN3CCCC3)cc2C1
• InChI: InChI=1S/C27H26F4N4O.C25H26FN5O.C24H26N4OS.C22H24N4OS/c28-22-5-3-18(4-6-22)24-8-7-23(32)25(33-24)12-26(36)35-14-19-2-1-17(11-20(19)15-35)13-34-10-9-21(16-34)27(29,30)31;26-19-6-3-17(4-7-19)22-10-9-21(27)23(29-22)13-25(32)31-14-18-5-8-20(28-24(18)16-31)15-30-11-1-2-12-30;25-20-7-8-21(23-4-3-11-30-23)26-22(20)13-24(29)28-15-18-6-5-17(12-19(18)16-28)14-27-9-1-2-10-27;1-25(2)12-15-5-6-16-13-26(14-17(16)10-15)22(27)11-20-18(23)7-8-19(24-20)21-4-3-9-28-21/h1-8,11,21H,9-10,12-16,32H2;3-10H,1-2,11-16,27H2;3-8,11-12H,1-2,9-10,13-16,25H2;3-10H,11-14,23H2,1-2H3
• InChIKey: MMZQKJZUBRLEGS-UHFFFAOYSA-N
• XLogP: 16.10
• TPSA: 262.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1741.13
LogP ≤ 5	16.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(pyrrolidin-1-ylmethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-(pyrrolidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]ethanone?

The IUPAC name of 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(pyrrolidin-1-ylmethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-(pyrrolidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]ethanone (CID 159613503) is 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(pyrrolidin-1-ylmethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-(pyrrolidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]ethanone.

What is the SMILES notation for 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(pyrrolidin-1-ylmethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-(pyrrolidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]ethanone?

The canonical SMILES for 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(pyrrolidin-1-ylmethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-(pyrrolidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]ethanone is CN(C)Cc1ccc2c(c1)CN(C(=O)Cc1nc(-c3cccs3)ccc1N)C2.Nc1ccc(-c2ccc(F)cc2)nc1CC(=O)N1Cc2ccc(CN3CCC(C(F)(F)F)C3)cc2C1.Nc1ccc(-c2ccc(F)cc2)nc1CC(=O)N1Cc2ccc(CN3CCCC3)nc2C1.Nc1ccc(-c2cccs2)nc1CC(=O)N1Cc2ccc(CN3CCCC3)cc2C1.

What is the InChIKey of 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(pyrrolidin-1-ylmethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-(pyrrolidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]ethanone?

The InChIKey is MMZQKJZUBRLEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N4O.C25H26FN5O.C24H26N4OS.C22H24N4OS/c28-22-5-3-18(4-6-22)24-8-7-23(32)25(33-24)12-26(36)35-14-19-2-1-17(11-20(19)15-35)13-34-10-9-21(16-34)27(29,30)31;26-19-6-3-17(4-7-19)22-10-9-21(27)23(29-22)13-25(32)31-14-18-5-8-20(28-24(18)16-31)15-30-11-1-2-12-30;25-20-7-8-21(23-4-3-11-30-23)26-22(20)13-24(29)28-15-18-6-5-17(12-19(18)16-28)14-27-9-1-2-10-27;1-25(2)12-15-5-6-16-13-26(14-17(16)10-15)22(27)11-20-18(23)7-8-19(24-20)21-4-3-9-28-21/h1-8,11,21H,9-10,12-16,32H2;3-10H,1-2,11-16,27H2;3-8,11-12H,1-2,9-10,13-16,25H2;3-10H,11-14,23H2,1-2H3.

What are the key properties of 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(pyrrolidin-1-ylmethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-(pyrrolidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]ethanone?

2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(pyrrolidin-1-ylmethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-(pyrrolidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]ethanone has a molecular weight of 1741.13 g/mol, XLogP of 16.10, 20 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(pyrrolidin-1-ylmethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-(pyrrolidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]ethanone is sourced from PubChem (CID 159613503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).