6-[benzyl-(1-prop-2-enoylpiperidin-3-yl)amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl)amino]-7-fluoro-4-(3-fluoro-4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-4-[(1-methylpyrazol-4-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;N-[1-[7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide;7-fluoro-4-(1-methylpyrazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

C113H130F5N33O9 — CID 157070067

About 6-[benzyl-(1-prop-2-enoylpiperidin-3-yl)amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl)amino]-7-fluoro-4-(3-fluoro-4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-4-[(1-methylpyrazol-4-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;N-[1-[7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide;7-fluoro-4-(1-methylpyrazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

6-[benzyl-(1-prop-2-enoylpiperidin-3-yl)amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl)amino]-7-fluoro-4-(3-fluoro-4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-4-[(1-methylpyrazol-4-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;N-[1-[7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide;7-fluoro-4-(1-methylpyrazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 157070067) has the molecular formula C113H130F5N33O9 and a molecular weight of 2189.49 g/mol. Its IUPAC name is 6-[benzyl-(1-prop-2-enoylpiperidin-3-yl)amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl)amino]-7-fluoro-4-(3-fluoro-4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-4-[(1-methylpyrazol-4-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;N-[1-[7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide;7-fluoro-4-(1-methylpyrazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

• Compound Name: 6-[benzyl-(1-prop-2-enoylpiperidin-3-yl)amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl)amino]-7-fluoro-4-(3-fluoro-4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-4-[(1-methylpyrazol-4-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;N-[1-[7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide;7-fluoro-4-(1-methylpyrazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
• PubChem CID: 157070067
• Molecular Formula: C113H130F5N33O9
• Molecular Weight: 2189.49 g/mol
• Exact Mass: 2188.06
• IUPAC Name: 6-[benzyl-(1-prop-2-enoylpiperidin-3-yl)amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl)amino]-7-fluoro-4-(3-fluoro-4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-4-[(1-methylpyrazol-4-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;N-[1-[7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide;7-fluoro-4-(1-methylpyrazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
• SMILES: C=CC(=C)N1CC(Nc2nc(Nc3ccc(N4CCOCC4)c(F)c3)c3c(c2F)CNC3=O)CCC1C.C=CC(=C)N1CCCC(N(C)c2nc3c(c(Nc4cnn(C)c4)n2)C(=O)NC3)C1.C=CC(=O)N(C)C1CCN(c2nc(Nc3cnn(C)c3)c3c(c2F)CNC3=O)C1.C=CC(=O)N1CCC2(CCN(c3nc(-c4cnn(C)c4)c4c(c3F)CNC4=O)C2)C1.C=CC(=O)N1CCCC(N(Cc2ccccc2)c2nc(-c3cnn(C)c3)c3c(c2F)CNC3=O)C1
• InChI: InChI=1S/C27H32F2N6O2.C26H27FN6O2.C21H23FN6O2.C20H26N8O.C19H22FN7O2/c1-4-16(2)35-15-19(6-5-17(35)3)32-26-24(29)20-14-30-27(36)23(20)25(33-26)31-18-7-8-22(21(28)13-18)34-9-11-37-12-10-34;1-3-21(34)32-11-7-10-19(16-32)33(14-17-8-5-4-6-9-17)25-23(27)20-13-28-26(35)22(20)24(30-25)18-12-29-31(2)15-18;1-3-15(29)27-6-4-21(11-27)5-7-28(12-21)19-17(22)14-9-23-20(30)16(14)18(25-19)13-8-24-26(2)10-13;1-5-13(2)28-8-6-7-15(12-28)27(4)20-24-16-10-21-19(29)17(16)18(25-20)23-14-9-22-26(3)11-14;1-4-14(28)26(3)12-5-6-27(10-12)18-16(20)13-8-21-19(29)15(13)17(24-18)23-11-7-22-25(2)9-11/h4,7-8,13,17,19H,1-2,5-6,9-12,14-15H2,3H3,(H,30,36)(H2,31,32,33);3-6,8-9,12,15,19H,1,7,10-11,13-14,16H2,2H3,(H,28,35);3,8,10H,1,4-7,9,11-12H2,2H3,(H,23,30);5,9,11,15H,1-2,6-8,10,12H2,3-4H3,(H,21,29)(H,23,24,25);4,7,9,12H,1,5-6,8,10H2,2-3H3,(H,21,29)(H,23,24)
• InChIKey: ACIBIQFSVRRNFQ-UHFFFAOYSA-N
• XLogP: 11.64
• TPSA: 435.08 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 34
• Rotatable Bonds: 27
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2189.49
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	34

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-[benzyl-(1-prop-2-enoylpiperidin-3-yl)amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl)amino]-7-fluoro-4-(3-fluoro-4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-4-[(1-methylpyrazol-4-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;N-[1-[7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide;7-fluoro-4-(1-methylpyrazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?

The IUPAC name of 6-[benzyl-(1-prop-2-enoylpiperidin-3-yl)amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl)amino]-7-fluoro-4-(3-fluoro-4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-4-[(1-methylpyrazol-4-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;N-[1-[7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide;7-fluoro-4-(1-methylpyrazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 157070067) is 6-[benzyl-(1-prop-2-enoylpiperidin-3-yl)amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl)amino]-7-fluoro-4-(3-fluoro-4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-4-[(1-methylpyrazol-4-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;N-[1-[7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide;7-fluoro-4-(1-methylpyrazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

What is the SMILES notation for 6-[benzyl-(1-prop-2-enoylpiperidin-3-yl)amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl)amino]-7-fluoro-4-(3-fluoro-4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-4-[(1-methylpyrazol-4-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;N-[1-[7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide;7-fluoro-4-(1-methylpyrazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?

The canonical SMILES for 6-[benzyl-(1-prop-2-enoylpiperidin-3-yl)amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl)amino]-7-fluoro-4-(3-fluoro-4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-4-[(1-methylpyrazol-4-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;N-[1-[7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide;7-fluoro-4-(1-methylpyrazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is C=CC(=C)N1CC(Nc2nc(Nc3ccc(N4CCOCC4)c(F)c3)c3c(c2F)CNC3=O)CCC1C.C=CC(=C)N1CCCC(N(C)c2nc3c(c(Nc4cnn(C)c4)n2)C(=O)NC3)C1.C=CC(=O)N(C)C1CCN(c2nc(Nc3cnn(C)c3)c3c(c2F)CNC3=O)C1.C=CC(=O)N1CCC2(CCN(c3nc(-c4cnn(C)c4)c4c(c3F)CNC4=O)C2)C1.C=CC(=O)N1CCCC(N(Cc2ccccc2)c2nc(-c3cnn(C)c3)c3c(c2F)CNC3=O)C1.

What is the InChIKey of 6-[benzyl-(1-prop-2-enoylpiperidin-3-yl)amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl)amino]-7-fluoro-4-(3-fluoro-4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-4-[(1-methylpyrazol-4-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;N-[1-[7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide;7-fluoro-4-(1-methylpyrazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?

The InChIKey is ACIBIQFSVRRNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N6O2.C26H27FN6O2.C21H23FN6O2.C20H26N8O.C19H22FN7O2/c1-4-16(2)35-15-19(6-5-17(35)3)32-26-24(29)20-14-30-27(36)23(20)25(33-26)31-18-7-8-22(21(28)13-18)34-9-11-37-12-10-34;1-3-21(34)32-11-7-10-19(16-32)33(14-17-8-5-4-6-9-17)25-23(27)20-13-28-26(35)22(20)24(30-25)18-12-29-31(2)15-18;1-3-15(29)27-6-4-21(11-27)5-7-28(12-21)19-17(22)14-9-23-20(30)16(14)18(25-19)13-8-24-26(2)10-13;1-5-13(2)28-8-6-7-15(12-28)27(4)20-24-16-10-21-19(29)17(16)18(25-20)23-14-9-22-26(3)11-14;1-4-14(28)26(3)12-5-6-27(10-12)18-16(20)13-8-21-19(29)15(13)17(24-18)23-11-7-22-25(2)9-11/h4,7-8,13,17,19H,1-2,5-6,9-12,14-15H2,3H3,(H,30,36)(H2,31,32,33);3-6,8-9,12,15,19H,1,7,10-11,13-14,16H2,2H3,(H,28,35);3,8,10H,1,4-7,9,11-12H2,2H3,(H,23,30);5,9,11,15H,1-2,6-8,10,12H2,3-4H3,(H,21,29)(H,23,24,25);4,7,9,12H,1,5-6,8,10H2,2-3H3,(H,21,29)(H,23,24).

What are the key properties of 6-[benzyl-(1-prop-2-enoylpiperidin-3-yl)amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl)amino]-7-fluoro-4-(3-fluoro-4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-4-[(1-methylpyrazol-4-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;N-[1-[7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide;7-fluoro-4-(1-methylpyrazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?

6-[benzyl-(1-prop-2-enoylpiperidin-3-yl)amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl)amino]-7-fluoro-4-(3-fluoro-4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-4-[(1-methylpyrazol-4-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;N-[1-[7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide;7-fluoro-4-(1-methylpyrazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 2189.49 g/mol, XLogP of 11.64, 27 rotatable bonds, 9 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[benzyl-(1-prop-2-enoylpiperidin-3-yl)amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[(1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl)amino]-7-fluoro-4-(3-fluoro-4-morpholin-4-ylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;2-[(1-buta-1,3-dien-2-ylpiperidin-3-yl)-methylamino]-4-[(1-methylpyrazol-4-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;N-[1-[7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide;7-fluoro-4-(1-methylpyrazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 157070067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).