6-[[(3R,6S)-1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl]-methylamino]-7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3R,6R)-1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl]-methylamino]-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]-methylamino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-4-[4-(morpholin-4-ylmethyl)anilino]-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

C101H123F5N24O7S — CID 157340148

About 6-[[(3R,6S)-1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl]-methylamino]-7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3R,6R)-1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl]-methylamino]-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]-methylamino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-4-[4-(morpholin-4-ylmethyl)anilino]-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

6-[[(3R,6S)-1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl]-methylamino]-7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3R,6R)-1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl]-methylamino]-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]-methylamino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-4-[4-(morpholin-4-ylmethyl)anilino]-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 157340148) has the molecular formula C101H123F5N24O7S and a molecular weight of 1912.31 g/mol. Its IUPAC name is 6-[[(3R,6S)-1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl]-methylamino]-7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3R,6R)-1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl]-methylamino]-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]-methylamino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-4-[4-(morpholin-4-ylmethyl)anilino]-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

• Compound Name: 6-[[(3R,6S)-1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl]-methylamino]-7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3R,6R)-1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl]-methylamino]-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]-methylamino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-4-[4-(morpholin-4-ylmethyl)anilino]-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
• PubChem CID: 157340148
• Molecular Formula: C101H123F5N24O7S
• Molecular Weight: 1912.31 g/mol
• Exact Mass: 1910.96
• IUPAC Name: 6-[[(3R,6S)-1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl]-methylamino]-7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3R,6R)-1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl]-methylamino]-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]-methylamino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-4-[4-(morpholin-4-ylmethyl)anilino]-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
• SMILES: C=CC(=C)N1CCC[C@@H](N(C)c2nc(-c3cnc(C)s3)c3c(c2F)CNC3=O)C1.C=CC(=C)N1C[C@H](N(C)c2nc(-c3cnn(C)c3)c3c(c2F)CNC3=O)CC[C@H]1C.C=CC(=C)N1C[C@H](N(C)c2nc(Nc3ccc(N4CCN(C5COC5)C[C@@H]4C)c(F)c3)c3c(c2F)CNC3=O)CC[C@@H]1C.C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc(CN4CCOCC4)cc3)c3c(c2F)CNC3=O)C1
• InChI: InChI=1S/C32H41F2N7O2.C26H31FN6O3.C22H27FN6O.C21H24FN5OS/c1-6-19(2)41-16-23(9-7-20(41)3)38(5)31-29(34)25-14-35-32(42)28(25)30(37-31)36-22-8-10-27(26(33)13-22)40-12-11-39(15-21(40)4)24-17-43-18-24;1-2-21(34)33-9-3-4-19(16-33)30-25-23(27)20-14-28-26(35)22(20)24(31-25)29-18-7-5-17(6-8-18)15-32-10-12-36-13-11-32;1-6-13(2)29-12-16(8-7-14(29)3)28(5)21-19(23)17-10-24-22(30)18(17)20(26-21)15-9-25-27(4)11-15;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/h6,8,10,13,20-21,23-24H,1-2,7,9,11-12,14-18H2,3-5H3,(H,35,42)(H,36,37);2,5-8,19H,1,3-4,9-16H2,(H,28,35)(H2,29,30,31);6,9,11,14,16H,1-2,7-8,10,12H2,3-5H3,(H,24,30);5,10,14H,1-2,6-9,11H2,3-4H3,(H,24,28)/t20-,21-,23+;19-;14-,16-;14-/m0111/s1
• InChIKey: BGHMWNDFJBYQEB-ZUTWVHJQSA-N
• XLogP: 13.22
• TPSA: 302.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 25
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1912.31
LogP ≤ 5	13.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'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,6S)-1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl]-methylamino]-7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3R,6R)-1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl]-methylamino]-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]-methylamino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-4-[4-(morpholin-4-ylmethyl)anilino]-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?

The IUPAC name of 6-[[(3R,6S)-1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl]-methylamino]-7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3R,6R)-1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl]-methylamino]-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]-methylamino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-4-[4-(morpholin-4-ylmethyl)anilino]-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 157340148) is 6-[[(3R,6S)-1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl]-methylamino]-7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3R,6R)-1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl]-methylamino]-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]-methylamino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-4-[4-(morpholin-4-ylmethyl)anilino]-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

What is the SMILES notation for 6-[[(3R,6S)-1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl]-methylamino]-7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3R,6R)-1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl]-methylamino]-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]-methylamino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-4-[4-(morpholin-4-ylmethyl)anilino]-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?

The canonical SMILES for 6-[[(3R,6S)-1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl]-methylamino]-7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3R,6R)-1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl]-methylamino]-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]-methylamino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-4-[4-(morpholin-4-ylmethyl)anilino]-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is C=CC(=C)N1CCC[C@@H](N(C)c2nc(-c3cnc(C)s3)c3c(c2F)CNC3=O)C1.C=CC(=C)N1C[C@H](N(C)c2nc(-c3cnn(C)c3)c3c(c2F)CNC3=O)CC[C@H]1C.C=CC(=C)N1C[C@H](N(C)c2nc(Nc3ccc(N4CCN(C5COC5)C[C@@H]4C)c(F)c3)c3c(c2F)CNC3=O)CC[C@@H]1C.C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc(CN4CCOCC4)cc3)c3c(c2F)CNC3=O)C1.

What is the InChIKey of 6-[[(3R,6S)-1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl]-methylamino]-7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3R,6R)-1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl]-methylamino]-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]-methylamino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-4-[4-(morpholin-4-ylmethyl)anilino]-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?

The InChIKey is BGHMWNDFJBYQEB-ZUTWVHJQSA-N. The full InChI is InChI=1S/C32H41F2N7O2.C26H31FN6O3.C22H27FN6O.C21H24FN5OS/c1-6-19(2)41-16-23(9-7-20(41)3)38(5)31-29(34)25-14-35-32(42)28(25)30(37-31)36-22-8-10-27(26(33)13-22)40-12-11-39(15-21(40)4)24-17-43-18-24;1-2-21(34)33-9-3-4-19(16-33)30-25-23(27)20-14-28-26(35)22(20)24(31-25)29-18-7-5-17(6-8-18)15-32-10-12-36-13-11-32;1-6-13(2)29-12-16(8-7-14(29)3)28(5)21-19(23)17-10-24-22(30)18(17)20(26-21)15-9-25-27(4)11-15;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/h6,8,10,13,20-21,23-24H,1-2,7,9,11-12,14-18H2,3-5H3,(H,35,42)(H,36,37);2,5-8,19H,1,3-4,9-16H2,(H,28,35)(H2,29,30,31);6,9,11,14,16H,1-2,7-8,10,12H2,3-5H3,(H,24,30);5,10,14H,1-2,6-9,11H2,3-4H3,(H,24,28)/t20-,21-,23+;19-;14-,16-;14-/m0111/s1.

What are the key properties of 6-[[(3R,6S)-1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl]-methylamino]-7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3R,6R)-1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl]-methylamino]-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]-methylamino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-4-[4-(morpholin-4-ylmethyl)anilino]-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?

6-[[(3R,6S)-1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl]-methylamino]-7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3R,6R)-1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl]-methylamino]-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]-methylamino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-4-[4-(morpholin-4-ylmethyl)anilino]-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 1912.31 g/mol, XLogP of 13.22, 25 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3R,6S)-1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl]-methylamino]-7-fluoro-4-[3-fluoro-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;6-[[(3R,6R)-1-buta-1,3-dien-2-yl-6-methylpiperidin-3-yl]-methylamino]-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]-methylamino]-7-fluoro-4-(2-methyl-1,3-thiazol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one;7-fluoro-4-[4-(morpholin-4-ylmethyl)anilino]-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 157340148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).