tert-butyl N-[5-[2-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]carbamate

C53H63FN10O5 — CID 177354504

About tert-butyl N-[5-[2-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]carbamate

tert-butyl N-[5-[2-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]carbamate (PubChem CID 177354504) has the molecular formula C53H63FN10O5 and a molecular weight of 939.15 g/mol. Its IUPAC name is tert-butyl N-[5-[2-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[2-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]carbamate
• PubChem CID: 177354504
• Molecular Formula: C53H63FN10O5
• Molecular Weight: 939.15 g/mol
• Exact Mass: 938.50
• IUPAC Name: tert-butyl N-[5-[2-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]carbamate
• SMILES: Cc1cc(C(=O)N2CCC(CN3CCN(c4ccc(NC5CCC(=O)NC5=O)cc4F)CC3)CC2)ccc1C1=CCN(Cc2cc3c(-c4ccc(NC(=O)OC(C)(C)C)nc4)ccnc3n2C)CC1
• InChI: InChI=1S/C53H63FN10O5/c1-34-28-37(51(67)64-22-15-35(16-23-64)32-62-24-26-63(27-25-62)46-11-8-39(29-44(46)54)57-45-10-13-48(65)59-50(45)66)6-9-41(34)36-17-20-61(21-18-36)33-40-30-43-42(14-19-55-49(43)60(40)5)38-7-12-47(56-31-38)58-52(68)69-53(2,3)4/h6-9,11-12,14,17,19,28-31,35,45,57H,10,13,15-16,18,20-27,32-33H2,1-5H3,(H,56,58,68)(H,59,65,66)
• InChIKey: FPSVZEMKFZERPR-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 157.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.15
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[5-[2-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]carbamate (CID 177354504) is tert-butyl N-[5-[2-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[2-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[2-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]carbamate is Cc1cc(C(=O)N2CCC(CN3CCN(c4ccc(NC5CCC(=O)NC5=O)cc4F)CC3)CC2)ccc1C1=CCN(Cc2cc3c(-c4ccc(NC(=O)OC(C)(C)C)nc4)ccnc3n2C)CC1.

What is the InChIKey of tert-butyl N-[5-[2-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]carbamate?

The InChIKey is FPSVZEMKFZERPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H63FN10O5/c1-34-28-37(51(67)64-22-15-35(16-23-64)32-62-24-26-63(27-25-62)46-11-8-39(29-44(46)54)57-45-10-13-48(65)59-50(45)66)6-9-41(34)36-17-20-61(21-18-36)33-40-30-43-42(14-19-55-49(43)60(40)5)38-7-12-47(56-31-38)58-52(68)69-53(2,3)4/h6-9,11-12,14,17,19,28-31,35,45,57H,10,13,15-16,18,20-27,32-33H2,1-5H3,(H,56,58,68)(H,59,65,66).

What are the key properties of tert-butyl N-[5-[2-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]carbamate?

tert-butyl N-[5-[2-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]carbamate has a molecular weight of 939.15 g/mol, XLogP of 7.61, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[2-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 177354504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).