6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-6-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-4-(4-morpholin-4-ylanilino)-6-[(1-prop-2-enoylazepan-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

C94H112F4N24O8S — CID 159502428

About 6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-6-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-4-(4-morpholin-4-ylanilino)-6-[(1-prop-2-enoylazepan-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-6-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-4-(4-morpholin-4-ylanilino)-6-[(1-prop-2-enoylazepan-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 159502428) has the molecular formula C94H112F4N24O8S and a molecular weight of 1814.15 g/mol. Its IUPAC name is 6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-6-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-4-(4-morpholin-4-ylanilino)-6-[(1-prop-2-enoylazepan-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

• Compound Name: 6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-6-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-4-(4-morpholin-4-ylanilino)-6-[(1-prop-2-enoylazepan-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
• PubChem CID: 159502428
• Molecular Formula: C94H112F4N24O8S
• Molecular Weight: 1814.15 g/mol
• Exact Mass: 1812.88
• IUPAC Name: 6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-6-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-4-(4-morpholin-4-ylanilino)-6-[(1-prop-2-enoylazepan-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
• SMILES: C=CC(=C)N1CCCC(N(C)c2nc(-c3cnc(C)s3)c3c(c2F)CNC3=O)C1.C=CC(=C)N1CCCC(N(C)c2nc(Nc3cnn(C)c3)c3c(c2F)CNC3=O)C1.C=CC(=O)N1CC(Nc2nc(Nc3ccc(N4CCOCC4)cc3)c3c(c2F)CNC3=O)CCC1C.C=CC(=O)N1CCCCC(Nc2nc(Nc3ccc(N4CCOCC4)cc3)c3c(c2F)CNC3=O)C1
• InChI: InChI=1S/2C26H31FN6O3.C21H26FN7O.C21H24FN5OS/c1-3-21(34)33-15-18(5-4-16(33)2)30-25-23(27)20-14-28-26(35)22(20)24(31-25)29-17-6-8-19(9-7-17)32-10-12-36-13-11-32;1-2-21(34)33-10-4-3-5-18(16-33)30-25-23(27)20-15-28-26(35)22(20)24(31-25)29-17-6-8-19(9-7-17)32-11-13-36-14-12-32;1-5-13(2)29-8-6-7-15(12-29)28(4)20-18(22)16-10-23-21(30)17(16)19(26-20)25-14-9-24-27(3)11-14;1-5-12(2)27-8-6-7-14(11-27)26(4)20-18(22)15-9-24-21(28)17(15)19(25-20)16-10-23-13(3)29-16/h3,6-9,16,18H,1,4-5,10-15H2,2H3,(H,28,35)(H2,29,30,31);2,6-9,18H,1,3-5,10-16H2,(H,28,35)(H2,29,30,31);5,9,11,15H,1-2,6-8,10,12H2,3-4H3,(H,23,30)(H,25,26);5,10,14H,1-2,6-9,11H2,3-4H3,(H,24,28)
• InChIKey: LZODBTTVYATOAZ-UHFFFAOYSA-N
• XLogP: 12.08
• TPSA: 337.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 23
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1814.15
LogP ≤ 5	12.08
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-6-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-4-(4-morpholin-4-ylanilino)-6-[(1-prop-2-enoylazepan-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?

The IUPAC name of 6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-6-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-4-(4-morpholin-4-ylanilino)-6-[(1-prop-2-enoylazepan-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 159502428) is 6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-6-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-4-(4-morpholin-4-ylanilino)-6-[(1-prop-2-enoylazepan-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

What is the SMILES notation for 6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-6-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-4-(4-morpholin-4-ylanilino)-6-[(1-prop-2-enoylazepan-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?

The canonical SMILES for 6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-6-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-4-(4-morpholin-4-ylanilino)-6-[(1-prop-2-enoylazepan-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is C=CC(=C)N1CCCC(N(C)c2nc(-c3cnc(C)s3)c3c(c2F)CNC3=O)C1.C=CC(=C)N1CCCC(N(C)c2nc(Nc3cnn(C)c3)c3c(c2F)CNC3=O)C1.C=CC(=O)N1CC(Nc2nc(Nc3ccc(N4CCOCC4)cc3)c3c(c2F)CNC3=O)CCC1C.C=CC(=O)N1CCCCC(Nc2nc(Nc3ccc(N4CCOCC4)cc3)c3c(c2F)CNC3=O)C1.

What is the InChIKey of 6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-6-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-4-(4-morpholin-4-ylanilino)-6-[(1-prop-2-enoylazepan-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?

The InChIKey is LZODBTTVYATOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H31FN6O3.C21H26FN7O.C21H24FN5OS/c1-3-21(34)33-15-18(5-4-16(33)2)30-25-23(27)20-14-28-26(35)22(20)24(31-25)29-17-6-8-19(9-7-17)32-10-12-36-13-11-32;1-2-21(34)33-10-4-3-5-18(16-33)30-25-23(27)20-15-28-26(35)22(20)24(31-25)29-17-6-8-19(9-7-17)32-11-13-36-14-12-32;1-5-13(2)29-8-6-7-15(12-29)28(4)20-18(22)16-10-23-21(30)17(16)19(26-20)25-14-9-24-27(3)11-14;1-5-12(2)27-8-6-7-14(11-27)26(4)20-18(22)15-9-24-21(28)17(15)19(25-20)16-10-23-13(3)29-16/h3,6-9,16,18H,1,4-5,10-15H2,2H3,(H,28,35)(H2,29,30,31);2,6-9,18H,1,3-5,10-16H2,(H,28,35)(H2,29,30,31);5,9,11,15H,1-2,6-8,10,12H2,3-4H3,(H,23,30)(H,25,26);5,10,14H,1-2,6-9,11H2,3-4H3,(H,24,28).

What are the key properties of 6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-6-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-4-(4-morpholin-4-ylanilino)-6-[(1-prop-2-enoylazepan-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?

6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-6-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-4-(4-morpholin-4-ylanilino)-6-[(1-prop-2-enoylazepan-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 1814.15 g/mol, XLogP of 12.08, 23 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-6-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-4-(4-morpholin-4-ylanilino)-6-[(1-prop-2-enoylazepan-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 159502428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).