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

C94H112F4N24O7 — CID 157281042

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

6-[[(3S,6R)-1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3S)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-7-fluoro-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3R)-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-4-(4-morpholin-4-ylanilino)-6-[[(3R)-1-prop-2-enoylazepan-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 157281042) has the molecular formula C94H112F4N24O7 and a molecular weight of 1766.08 g/mol. Its IUPAC name is 6-[[(3S,6R)-1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3S)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-7-fluoro-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3R)-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-4-(4-morpholin-4-ylanilino)-6-[[(3R)-1-prop-2-enoylazepan-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

• Compound Name: 6-[[(3S,6R)-1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3S)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-7-fluoro-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3R)-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-4-(4-morpholin-4-ylanilino)-6-[[(3R)-1-prop-2-enoylazepan-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
• PubChem CID: 157281042
• Molecular Formula: C94H112F4N24O7
• Molecular Weight: 1766.08 g/mol
• Exact Mass: 1764.91
• IUPAC Name: 6-[[(3S,6R)-1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3S)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-7-fluoro-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3R)-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-4-(4-morpholin-4-ylanilino)-6-[[(3R)-1-prop-2-enoylazepan-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
• SMILES: C=CC(=C)N1CCC[C@@H](N(C)c2nc(-c3cnn(C)c3)c3c(c2F)CNC3=O)C1.C=CC(=C)N1CCC[C@H](Nc2nc(Nc3ccc(N4CCOCC4)cc3)c3c(c2F)CNC3=O)C1.C=CC(=C)N1C[C@@H](Nc2nc(-c3cnn(C)c3)c3c(c2F)CNC3=O)CC[C@H]1C.C=CC(=O)N1CCCC[C@@H](Nc2nc(Nc3ccc(N4CCOCC4)cc3)c3c(c2F)CNC3=O)C1
• InChI: InChI=1S/C26H31FN6O3.C26H31FN6O2.2C21H25FN6O/c1-2-21(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;1-3-17(2)33-10-4-5-19(16-33)30-25-23(27)21-15-28-26(34)22(21)24(31-25)29-18-6-8-20(9-7-18)32-11-13-35-14-12-32;1-5-12(2)28-11-15(7-6-13(28)3)25-20-18(22)16-9-23-21(29)17(16)19(26-20)14-8-24-27(4)10-14;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/h2,6-9,18H,1,3-5,10-16H2,(H,28,35)(H2,29,30,31);3,6-9,19H,1-2,4-5,10-16H2,(H,28,34)(H2,29,30,31);5,8,10,13,15H,1-2,6-7,9,11H2,3-4H3,(H,23,29)(H,25,26);5,9,11,15H,1-2,6-8,10,12H2,3-4H3,(H,23,29)/t18-;19-;13-,15+;15-/m1011/s1
• InChIKey: AZRASEPQHVNJAD-LPDOFKAVSA-N
• XLogP: 11.94
• TPSA: 321.96 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1766.08
LogP ≤ 5	11.94
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

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

The IUPAC name of 6-[[(3S,6R)-1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3S)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-7-fluoro-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3R)-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-4-(4-morpholin-4-ylanilino)-6-[[(3R)-1-prop-2-enoylazepan-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 157281042) is 6-[[(3S,6R)-1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3S)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-7-fluoro-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3R)-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-4-(4-morpholin-4-ylanilino)-6-[[(3R)-1-prop-2-enoylazepan-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

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

The canonical SMILES for 6-[[(3S,6R)-1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3S)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-7-fluoro-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3R)-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-4-(4-morpholin-4-ylanilino)-6-[[(3R)-1-prop-2-enoylazepan-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is C=CC(=C)N1CCC[C@@H](N(C)c2nc(-c3cnn(C)c3)c3c(c2F)CNC3=O)C1.C=CC(=C)N1CCC[C@H](Nc2nc(Nc3ccc(N4CCOCC4)cc3)c3c(c2F)CNC3=O)C1.C=CC(=C)N1C[C@@H](Nc2nc(-c3cnn(C)c3)c3c(c2F)CNC3=O)CC[C@H]1C.C=CC(=O)N1CCCC[C@@H](Nc2nc(Nc3ccc(N4CCOCC4)cc3)c3c(c2F)CNC3=O)C1.

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

The InChIKey is AZRASEPQHVNJAD-LPDOFKAVSA-N. The full InChI is InChI=1S/C26H31FN6O3.C26H31FN6O2.2C21H25FN6O/c1-2-21(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;1-3-17(2)33-10-4-5-19(16-33)30-25-23(27)21-15-28-26(34)22(21)24(31-25)29-18-6-8-20(9-7-18)32-11-13-35-14-12-32;1-5-12(2)28-11-15(7-6-13(28)3)25-20-18(22)16-9-23-21(29)17(16)19(26-20)14-8-24-27(4)10-14;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/h2,6-9,18H,1,3-5,10-16H2,(H,28,35)(H2,29,30,31);3,6-9,19H,1-2,4-5,10-16H2,(H,28,34)(H2,29,30,31);5,8,10,13,15H,1-2,6-7,9,11H2,3-4H3,(H,23,29)(H,25,26);5,9,11,15H,1-2,6-8,10,12H2,3-4H3,(H,23,29)/t18-;19-;13-,15+;15-/m1011/s1.

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

6-[[(3S,6R)-1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3S)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-7-fluoro-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3R)-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-4-(4-morpholin-4-ylanilino)-6-[[(3R)-1-prop-2-enoylazepan-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 1766.08 g/mol, XLogP of 11.94, 23 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3S,6R)-1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3S)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]-7-fluoro-4-(4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3R)-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-4-(4-morpholin-4-ylanilino)-6-[[(3R)-1-prop-2-enoylazepan-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 157281042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).