3-[4-[4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-(7-fluoro-4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]piperidine-2,6-dione

C52H60F2N10O5 — CID 177300985

About 3-[4-[4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-(7-fluoro-4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]piperidine-2,6-dione

3-[4-[4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-(7-fluoro-4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]piperidine-2,6-dione (PubChem CID 177300985) has the molecular formula C52H60F2N10O5 and a molecular weight of 943.11 g/mol. Its IUPAC name is 3-[4-[4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-(7-fluoro-4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-(7-fluoro-4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]piperidine-2,6-dione
• PubChem CID: 177300985
• Molecular Formula: C52H60F2N10O5
• Molecular Weight: 943.11 g/mol
• Exact Mass: 942.47
• IUPAC Name: 3-[4-[4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-(7-fluoro-4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]piperidine-2,6-dione
• SMILES: COc1cc(N2CCN(CC3CCN(C(=O)c4cc(C)c(C5=CCN([C@@H](C)c6cc7c(-n8cc(F)c9c(c8=O)CCN9)ccnc7n6C)CC5)c(F)c4)CC3)CC2)ccc1NC1CCC(=O)NC1=O
• InChI: InChI=1S/C52H60F2N10O5/c1-31-25-35(51(67)63-17-11-33(12-18-63)29-60-21-23-62(24-22-60)36-5-6-41(45(27-36)69-4)57-42-7-8-46(65)58-50(42)66)26-39(53)47(31)34-13-19-61(20-14-34)32(2)44-28-38-43(10-16-56-49(38)59(44)3)64-30-40(54)48-37(52(64)68)9-15-55-48/h5-6,10,13,16,25-28,30,32-33,42,55,57H,7-9,11-12,14-15,17-24,29H2,1-4H3,(H,58,65,66)/t32-,42?/m0/s1
• InChIKey: OMBJIMKQRHGRBS-MUAQNSFOSA-N
• XLogP: 6.03
• TPSA: 149.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.11
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-(7-fluoro-4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-(7-fluoro-4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]piperidine-2,6-dione (CID 177300985) is 3-[4-[4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-(7-fluoro-4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-(7-fluoro-4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-(7-fluoro-4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]piperidine-2,6-dione is COc1cc(N2CCN(CC3CCN(C(=O)c4cc(C)c(C5=CCN([C@@H](C)c6cc7c(-n8cc(F)c9c(c8=O)CCN9)ccnc7n6C)CC5)c(F)c4)CC3)CC2)ccc1NC1CCC(=O)NC1=O.

What is the InChIKey of 3-[4-[4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-(7-fluoro-4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]piperidine-2,6-dione?

The InChIKey is OMBJIMKQRHGRBS-MUAQNSFOSA-N. The full InChI is InChI=1S/C52H60F2N10O5/c1-31-25-35(51(67)63-17-11-33(12-18-63)29-60-21-23-62(24-22-60)36-5-6-41(45(27-36)69-4)57-42-7-8-46(65)58-50(42)66)26-39(53)47(31)34-13-19-61(20-14-34)32(2)44-28-38-43(10-16-56-49(38)59(44)3)64-30-40(54)48-37(52(64)68)9-15-55-48/h5-6,10,13,16,25-28,30,32-33,42,55,57H,7-9,11-12,14-15,17-24,29H2,1-4H3,(H,58,65,66)/t32-,42?/m0/s1.

What are the key properties of 3-[4-[4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-(7-fluoro-4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]piperidine-2,6-dione?

3-[4-[4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-(7-fluoro-4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]piperidine-2,6-dione has a molecular weight of 943.11 g/mol, XLogP of 6.03, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-(7-fluoro-4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]piperidine-2,6-dione is sourced from PubChem (CID 177300985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).