6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-7-fluoro-4-(2-fluoro-4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-7-fluoro-4-(3-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-7-fluoro-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-6-(5-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

C99H116F5N25O8 — CID 157070084

About 6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-7-fluoro-4-(2-fluoro-4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-7-fluoro-4-(3-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-7-fluoro-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-6-(5-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-7-fluoro-4-(2-fluoro-4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-7-fluoro-4-(3-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-7-fluoro-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-6-(5-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 157070084) has the molecular formula C99H116F5N25O8 and a molecular weight of 1879.17 g/mol. Its IUPAC name is 6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-7-fluoro-4-(2-fluoro-4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-7-fluoro-4-(3-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-7-fluoro-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-6-(5-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

• Compound Name: 6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-7-fluoro-4-(2-fluoro-4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-7-fluoro-4-(3-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-7-fluoro-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-6-(5-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
• PubChem CID: 157070084
• Molecular Formula: C99H116F5N25O8
• Molecular Weight: 1879.17 g/mol
• Exact Mass: 1877.94
• IUPAC Name: 6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-7-fluoro-4-(2-fluoro-4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-7-fluoro-4-(3-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-7-fluoro-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-6-(5-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
• SMILES: C=CC(=C)N1CCCC(N(C)c2nc(Nc3ccc(N4CCOCC4)cc3)c3c(c2F)CNC3=O)C1.C=CC(=C)N1CCCC(Nc2nc(Nc3ccc(N4CCOCC4)cc3F)c3c(c2F)CNC3=O)C1.C=CC(=C)N1CCCC(Nc2nc(Nc3cccc(N4CCOCC4)c3)c3c(c2F)CNC3=O)C1.C=CC(=O)N1CC2CCN(c3nc(Nc4cnn(C)c4)c4c(c3F)CNC4=O)C2C1
• InChI: InChI=1S/C27H33FN6O2.C26H30F2N6O2.C26H31FN6O2.C20H22FN7O2/c1-4-18(2)34-11-5-6-21(17-34)32(3)26-24(28)22-16-29-27(35)23(22)25(31-26)30-19-7-9-20(10-8-19)33-12-14-36-15-13-33;1-3-16(2)34-8-4-5-17(15-34)30-25-23(28)19-14-29-26(35)22(19)24(32-25)31-21-7-6-18(13-20(21)27)33-9-11-36-12-10-33;1-3-17(2)33-9-5-7-19(16-33)30-25-23(27)21-15-28-26(34)22(21)24(31-25)29-18-6-4-8-20(14-18)32-10-12-35-13-11-32;1-3-15(29)27-8-11-4-5-28(14(11)10-27)19-17(21)13-7-22-20(30)16(13)18(25-19)24-12-6-23-26(2)9-12/h4,7-10,21H,1-2,5-6,11-17H2,3H3,(H,29,35)(H,30,31);3,6-7,13,17H,1-2,4-5,8-12,14-15H2,(H,29,35)(H2,30,31,32);3-4,6,8,14,19H,1-2,5,7,9-13,15-16H2,(H,28,34)(H2,29,30,31);3,6,9,11,14H,1,4-5,7-8,10H2,2H3,(H,22,30)(H,24,25)
• InChIKey: ACICQLUQKOXOBE-UHFFFAOYSA-N
• XLogP: 12.19
• TPSA: 331.88 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 25
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1879.17
LogP ≤ 5	12.19
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

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)amino]-7-fluoro-4-(2-fluoro-4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-7-fluoro-4-(3-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-7-fluoro-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-6-(5-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?

The IUPAC name of 6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-7-fluoro-4-(2-fluoro-4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-7-fluoro-4-(3-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-7-fluoro-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-6-(5-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 157070084) is 6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-7-fluoro-4-(2-fluoro-4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-7-fluoro-4-(3-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-7-fluoro-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-6-(5-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-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)amino]-7-fluoro-4-(2-fluoro-4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-7-fluoro-4-(3-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-7-fluoro-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-6-(5-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?

The canonical SMILES for 6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-7-fluoro-4-(2-fluoro-4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-7-fluoro-4-(3-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-7-fluoro-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-6-(5-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is C=CC(=C)N1CCCC(N(C)c2nc(Nc3ccc(N4CCOCC4)cc3)c3c(c2F)CNC3=O)C1.C=CC(=C)N1CCCC(Nc2nc(Nc3ccc(N4CCOCC4)cc3F)c3c(c2F)CNC3=O)C1.C=CC(=C)N1CCCC(Nc2nc(Nc3cccc(N4CCOCC4)c3)c3c(c2F)CNC3=O)C1.C=CC(=O)N1CC2CCN(c3nc(Nc4cnn(C)c4)c4c(c3F)CNC4=O)C2C1.

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

The InChIKey is ACICQLUQKOXOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O2.C26H30F2N6O2.C26H31FN6O2.C20H22FN7O2/c1-4-18(2)34-11-5-6-21(17-34)32(3)26-24(28)22-16-29-27(35)23(22)25(31-26)30-19-7-9-20(10-8-19)33-12-14-36-15-13-33;1-3-16(2)34-8-4-5-17(15-34)30-25-23(28)19-14-29-26(35)22(19)24(32-25)31-21-7-6-18(13-20(21)27)33-9-11-36-12-10-33;1-3-17(2)33-9-5-7-19(16-33)30-25-23(27)21-15-28-26(34)22(21)24(31-25)29-18-6-4-8-20(14-18)32-10-12-35-13-11-32;1-3-15(29)27-8-11-4-5-28(14(11)10-27)19-17(21)13-7-22-20(30)16(13)18(25-19)24-12-6-23-26(2)9-12/h4,7-10,21H,1-2,5-6,11-17H2,3H3,(H,29,35)(H,30,31);3,6-7,13,17H,1-2,4-5,8-12,14-15H2,(H,29,35)(H2,30,31,32);3-4,6,8,14,19H,1-2,5,7,9-13,15-16H2,(H,28,34)(H2,29,30,31);3,6,9,11,14H,1,4-5,7-8,10H2,2H3,(H,22,30)(H,24,25).

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

6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-7-fluoro-4-(2-fluoro-4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-7-fluoro-4-(3-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-7-fluoro-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-6-(5-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 1879.17 g/mol, XLogP of 12.19, 25 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-7-fluoro-4-(2-fluoro-4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)amino]-7-fluoro-4-(3-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-7-fluoro-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-6-(5-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 157070084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).