(3R)-3-[5-[[(3S)-4-[[1-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C54H64FN11O5 — CID 177302293

About (3R)-3-[5-[[(3S)-4-[[1-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

(3R)-3-[5-[[(3S)-4-[[1-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 177302293) has the molecular formula C54H64FN11O5 and a molecular weight of 966.18 g/mol. Its IUPAC name is (3R)-3-[5-[[(3S)-4-[[1-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[5-[[(3S)-4-[[1-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 177302293
• Molecular Formula: C54H64FN11O5
• Molecular Weight: 966.18 g/mol
• Exact Mass: 965.51
• IUPAC Name: (3R)-3-[5-[[(3S)-4-[[1-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: CNc1ccn(-c2ccnc3c2cc([C@H](C)N2CC=C(c4c(C)cc(C(=O)N5CCC(CN6CCN(Cc7ccc8c(c7)n(C)c(=O)n8[C@@H]7CCC(=O)NC7=O)C[C@@H]6C)CC5)cc4F)CC2)n3C)c(=O)c1
• InChI: InChI=1S/C54H64FN11O5/c1-33-25-39(27-42(55)50(33)38-14-20-62(21-15-38)35(3)46-29-41-43(11-17-57-51(41)59(46)5)65-22-16-40(56-4)28-49(65)68)53(70)63-18-12-36(13-19-63)32-64-24-23-61(30-34(64)2)31-37-7-8-44-47(26-37)60(6)54(71)66(44)45-9-10-48(67)58-52(45)69/h7-8,11,14,16-17,22,25-29,34-36,45,56H,9-10,12-13,15,18-21,23-24,30-32H2,1-6H3,(H,58,67,69)/t34-,35-,45+/m0/s1
• InChIKey: FFJOQDSGLCNWNF-QFMKXJMESA-N
• XLogP: 5.75
• TPSA: 154.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.18
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-[[(3S)-4-[[1-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[5-[[(3S)-4-[[1-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 177302293) is (3R)-3-[5-[[(3S)-4-[[1-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for (3R)-3-[5-[[(3S)-4-[[1-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for (3R)-3-[5-[[(3S)-4-[[1-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CNc1ccn(-c2ccnc3c2cc([C@H](C)N2CC=C(c4c(C)cc(C(=O)N5CCC(CN6CCN(Cc7ccc8c(c7)n(C)c(=O)n8[C@@H]7CCC(=O)NC7=O)C[C@@H]6C)CC5)cc4F)CC2)n3C)c(=O)c1.

What is the InChIKey of (3R)-3-[5-[[(3S)-4-[[1-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is FFJOQDSGLCNWNF-QFMKXJMESA-N. The full InChI is InChI=1S/C54H64FN11O5/c1-33-25-39(27-42(55)50(33)38-14-20-62(21-15-38)35(3)46-29-41-43(11-17-57-51(41)59(46)5)65-22-16-40(56-4)28-49(65)68)53(70)63-18-12-36(13-19-63)32-64-24-23-61(30-34(64)2)31-37-7-8-44-47(26-37)60(6)54(71)66(44)45-9-10-48(67)58-52(45)69/h7-8,11,14,16-17,22,25-29,34-36,45,56H,9-10,12-13,15,18-21,23-24,30-32H2,1-6H3,(H,58,67,69)/t34-,35-,45+/m0/s1.

What are the key properties of (3R)-3-[5-[[(3S)-4-[[1-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

(3R)-3-[5-[[(3S)-4-[[1-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 966.18 g/mol, XLogP of 5.75, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[5-[[(3S)-4-[[1-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 177302293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).