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

C107H126F4N30O8 — CID 158894187

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

6-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3S)-1-buta-1,3-dien-2-ylpiperidin-3-yl]-methylamino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-6-[[(2S,3S)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-6-[[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 158894187) has the molecular formula C107H126F4N30O8 and a molecular weight of 2036.38 g/mol. Its IUPAC name is 6-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3S)-1-buta-1,3-dien-2-ylpiperidin-3-yl]-methylamino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-6-[[(2S,3S)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-6-[[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

• Compound Name: 6-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3S)-1-buta-1,3-dien-2-ylpiperidin-3-yl]-methylamino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-6-[[(2S,3S)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-6-[[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
• PubChem CID: 158894187
• Molecular Formula: C107H126F4N30O8
• Molecular Weight: 2036.38 g/mol
• Exact Mass: 2035.03
• IUPAC Name: 6-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3S)-1-buta-1,3-dien-2-ylpiperidin-3-yl]-methylamino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-6-[[(2S,3S)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-6-[[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
• SMILES: C=CC(=C)N1CCC[C@@H](Nc2cc3c(c(Nc4ccc(N5CCOCC5)cc4)n2)C(=O)NC3)C1.C=CC(=C)N1CCC[C@@H](Nc2nc(-c3cnn(C)c3)c3c(c2F)CNC3=O)C1.C=CC(=C)N1CCC[C@H](N(C)c2nc(-c3cnn(C)c3)c3c(c2F)CNC3=O)C1.C=CC(=O)N1CCC[C@@H](Nc2nc(-c3cnn(C)c3)c3c(c2F)CNC3=O)[C@H]1C.C=CC(=O)N1CCC[C@H](Nc2nc(-c3cnn(C)c3)c3c(c2F)CNC3=O)[C@@H]1C
• InChI: InChI=1S/C26H32N6O2.C21H25FN6O.2C20H23FN6O2.C20H23FN6O/c1-3-18(2)32-10-4-5-21(17-32)28-23-15-19-16-27-26(33)24(19)25(30-23)29-20-6-8-22(9-7-20)31-11-13-34-14-12-31;1-5-13(2)28-8-6-7-15(12-28)27(4)20-18(22)16-10-23-21(29)17(16)19(25-20)14-9-24-26(3)11-14;2*1-4-15(28)27-7-5-6-14(11(27)2)24-19-17(21)13-9-22-20(29)16(13)18(25-19)12-8-23-26(3)10-12;1-4-12(2)27-7-5-6-14(11-27)24-19-17(21)15-9-22-20(28)16(15)18(25-19)13-8-23-26(3)10-13/h3,6-9,15,21H,1-2,4-5,10-14,16-17H2,(H,27,33)(H2,28,29,30);5,9,11,15H,1-2,6-8,10,12H2,3-4H3,(H,23,29);2*4,8,10-11,14H,1,5-7,9H2,2-3H3,(H,22,29)(H,24,25);4,8,10,14H,1-2,5-7,9,11H2,3H3,(H,22,28)(H,24,25)/t21-;15-;2*11-,14-;14-/m10101/s1
• InChIKey: JEPWRRXYSJVMNW-ILGWVQJASA-N
• XLogP: 12.07
• TPSA: 407.43 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 31
• Rotatable Bonds: 25
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2036.38
LogP ≤ 5	12.07
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	31

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

The IUPAC name of 6-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3S)-1-buta-1,3-dien-2-ylpiperidin-3-yl]-methylamino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-6-[[(2S,3S)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-6-[[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 158894187) is 6-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3S)-1-buta-1,3-dien-2-ylpiperidin-3-yl]-methylamino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-6-[[(2S,3S)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-6-[[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

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

The canonical SMILES for 6-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3S)-1-buta-1,3-dien-2-ylpiperidin-3-yl]-methylamino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-6-[[(2S,3S)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-6-[[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is C=CC(=C)N1CCC[C@@H](Nc2cc3c(c(Nc4ccc(N5CCOCC5)cc4)n2)C(=O)NC3)C1.C=CC(=C)N1CCC[C@@H](Nc2nc(-c3cnn(C)c3)c3c(c2F)CNC3=O)C1.C=CC(=C)N1CCC[C@H](N(C)c2nc(-c3cnn(C)c3)c3c(c2F)CNC3=O)C1.C=CC(=O)N1CCC[C@@H](Nc2nc(-c3cnn(C)c3)c3c(c2F)CNC3=O)[C@H]1C.C=CC(=O)N1CCC[C@H](Nc2nc(-c3cnn(C)c3)c3c(c2F)CNC3=O)[C@@H]1C.

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

The InChIKey is JEPWRRXYSJVMNW-ILGWVQJASA-N. The full InChI is InChI=1S/C26H32N6O2.C21H25FN6O.2C20H23FN6O2.C20H23FN6O/c1-3-18(2)32-10-4-5-21(17-32)28-23-15-19-16-27-26(33)24(19)25(30-23)29-20-6-8-22(9-7-20)31-11-13-34-14-12-31;1-5-13(2)28-8-6-7-15(12-28)27(4)20-18(22)16-10-23-21(29)17(16)19(25-20)14-9-24-26(3)11-14;2*1-4-15(28)27-7-5-6-14(11(27)2)24-19-17(21)13-9-22-20(29)16(13)18(25-19)12-8-23-26(3)10-12;1-4-12(2)27-7-5-6-14(11-27)24-19-17(21)15-9-22-20(28)16(15)18(25-19)13-8-23-26(3)10-13/h3,6-9,15,21H,1-2,4-5,10-14,16-17H2,(H,27,33)(H2,28,29,30);5,9,11,15H,1-2,6-8,10,12H2,3-4H3,(H,23,29);2*4,8,10-11,14H,1,5-7,9H2,2-3H3,(H,22,29)(H,24,25);4,8,10,14H,1-2,5-7,9,11H2,3H3,(H,22,28)(H,24,25)/t21-;15-;2*11-,14-;14-/m10101/s1.

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

6-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3S)-1-buta-1,3-dien-2-ylpiperidin-3-yl]-methylamino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-6-[[(2S,3S)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-6-[[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 2036.38 g/mol, XLogP of 12.07, 25 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3S)-1-buta-1,3-dien-2-ylpiperidin-3-yl]-methylamino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-6-[[(2S,3S)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-6-[[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 158894187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).