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

C54H64FN11O5 — CID 177302339

About (3R)-3-[5-[[(3S)-4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-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-[[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 177302339) 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-[[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-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-[[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 177302339
• 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-[[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cc1cc(C(=O)N2CCC(CN3CCN(Cc4ccc5c(c4)n(C)c(=O)n5[C@@H]4CCC(=O)NC4=O)C[C@@H]3C)CC2)cc(F)c1C1CCN(Cc2cc3c(-n4ccc5c(c4=O)CCN5)ccnc3n2C)CC1
• InChI: InChI=1S/C54H64FN11O5/c1-33-25-38(27-42(55)49(33)37-13-18-61(19-14-37)32-39-28-41-44(10-17-57-50(41)59(39)3)65-22-15-43-40(53(65)70)9-16-56-43)52(69)63-20-11-35(12-21-63)31-64-24-23-62(29-34(64)2)30-36-5-6-45-47(26-36)60(4)54(71)66(45)46-7-8-48(67)58-51(46)68/h5-6,10,15,17,22,25-28,34-35,37,46,56H,7-9,11-14,16,18-21,23-24,29-32H2,1-4H3,(H,58,67,68)/t34-,46+/m0/s1
• InChIKey: UBSRRIJFEAZINM-HCPWKLSCSA-N
• XLogP: 5.21
• TPSA: 154.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.18
LogP ≤ 5	5.21
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-[[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-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-[[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 177302339) is (3R)-3-[5-[[(3S)-4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-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-[[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-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-[[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cc1cc(C(=O)N2CCC(CN3CCN(Cc4ccc5c(c4)n(C)c(=O)n5[C@@H]4CCC(=O)NC4=O)C[C@@H]3C)CC2)cc(F)c1C1CCN(Cc2cc3c(-n4ccc5c(c4=O)CCN5)ccnc3n2C)CC1.

What is the InChIKey of (3R)-3-[5-[[(3S)-4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-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 UBSRRIJFEAZINM-HCPWKLSCSA-N. The full InChI is InChI=1S/C54H64FN11O5/c1-33-25-38(27-42(55)49(33)37-13-18-61(19-14-37)32-39-28-41-44(10-17-57-50(41)59(39)3)65-22-15-43-40(53(65)70)9-16-56-43)52(69)63-20-11-35(12-21-63)31-64-24-23-62(29-34(64)2)30-36-5-6-45-47(26-36)60(4)54(71)66(45)46-7-8-48(67)58-51(46)68/h5-6,10,15,17,22,25-28,34-35,37,46,56H,7-9,11-14,16,18-21,23-24,29-32H2,1-4H3,(H,58,67,68)/t34-,46+/m0/s1.

What are the key properties of (3R)-3-[5-[[(3S)-4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-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-[[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-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 5.21, 10 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-[[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-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 177302339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).