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

C54H61F2N11O5 — CID 177301898

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

3-[6-fluoro-5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 177301898) has the molecular formula C54H61F2N11O5 and a molecular weight of 982.15 g/mol. Its IUPAC name is 3-[6-fluoro-5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-fluoro-5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 177301898
• Molecular Formula: C54H61F2N11O5
• Molecular Weight: 982.15 g/mol
• Exact Mass: 981.48
• IUPAC Name: 3-[6-fluoro-5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cc1cc(C(=O)N2CCC(CN3CCN(Cc4cc5c(cc4F)n(C4CCC(=O)NC4=O)c(=O)n5C)CC3)CC2)cc(F)c1C1=CCN([C@@H](C)c2cc3c(-n4ccc5c(c4=O)CCN5)ccnc3n2C)CC1
• InChI: InChI=1S/C54H61F2N11O5/c1-32-25-36(26-41(56)49(32)35-11-18-64(19-12-35)33(2)45-28-39-43(8-15-58-50(39)60(45)3)66-20-13-42-38(53(66)71)7-14-57-42)52(70)65-16-9-34(10-17-65)30-62-21-23-63(24-22-62)31-37-27-46-47(29-40(37)55)67(54(72)61(46)4)44-5-6-48(68)59-51(44)69/h8,11,13,15,20,25-29,33-34,44,57H,5-7,9-10,12,14,16-19,21-24,30-31H2,1-4H3,(H,59,68,69)/t33-,44?/m0/s1
• InChIKey: RGKZYFNMWRBIOJ-WPTVCOTBSA-N
• XLogP: 5.43
• TPSA: 154.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.15
LogP ≤ 5	5.43
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 3-[6-fluoro-5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-fluoro-5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 177301898) is 3-[6-fluoro-5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-fluoro-5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cc1cc(C(=O)N2CCC(CN3CCN(Cc4cc5c(cc4F)n(C4CCC(=O)NC4=O)c(=O)n5C)CC3)CC2)cc(F)c1C1=CCN([C@@H](C)c2cc3c(-n4ccc5c(c4=O)CCN5)ccnc3n2C)CC1.

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

The InChIKey is RGKZYFNMWRBIOJ-WPTVCOTBSA-N. The full InChI is InChI=1S/C54H61F2N11O5/c1-32-25-36(26-41(56)49(32)35-11-18-64(19-12-35)33(2)45-28-39-43(8-15-58-50(39)60(45)3)66-20-13-42-38(53(66)71)7-14-57-42)52(70)65-16-9-34(10-17-65)30-62-21-23-63(24-22-62)31-37-27-46-47(29-40(37)55)67(54(72)61(46)4)44-5-6-48(68)59-51(44)69/h8,11,13,15,20,25-29,33-34,44,57H,5-7,9-10,12,14,16-19,21-24,30-31H2,1-4H3,(H,59,68,69)/t33-,44?/m0/s1.

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

3-[6-fluoro-5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 982.15 g/mol, XLogP of 5.43, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-fluoro-5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 177301898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).