(3R)-N-[3-[[5-[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]piperazin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

C43H45F3N10O6S — CID 162741578

About (3R)-N-[3-[[5-[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]piperazin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

(3R)-N-[3-[[5-[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]piperazin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 162741578) has the molecular formula C43H45F3N10O6S and a molecular weight of 886.96 g/mol. Its IUPAC name is (3R)-N-[3-[[5-[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]piperazin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: (3R)-N-[3-[[5-[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]piperazin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 162741578
• Molecular Formula: C43H45F3N10O6S
• Molecular Weight: 886.96 g/mol
• Exact Mass: 886.32
• IUPAC Name: (3R)-N-[3-[[5-[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]piperazin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• SMILES: O=C1CCC(N2Cc3cc(OCCCCN4CCN(c5ncc(-c6cnc7[nH]cc(Cc8c(F)ccc(NS(=O)(=O)N9CC[C@@H](F)C9)c8F)c7c6)cn5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C43H45F3N10O6S/c44-30-9-11-55(25-30)63(60,61)52-36-6-5-35(45)34(39(36)46)19-27-21-48-40-33(27)18-26(20-47-40)29-22-49-43(50-23-29)54-14-12-53(13-15-54)10-1-2-16-62-31-3-4-32-28(17-31)24-56(42(32)59)37-7-8-38(57)51-41(37)58/h3-6,17-18,20-23,30,37,52H,1-2,7-16,19,24-25H2,(H,47,48)(H,51,57,58)/t30-,37?/m1/s1
• InChIKey: AFASSAGQLWEENC-XNAWBMTISA-N
• XLogP: 4.33
• TPSA: 186.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.96
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-[[5-[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]piperazin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The IUPAC name of (3R)-N-[3-[[5-[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]piperazin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 162741578) is (3R)-N-[3-[[5-[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]piperazin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

What is the SMILES notation for (3R)-N-[3-[[5-[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]piperazin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The canonical SMILES for (3R)-N-[3-[[5-[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]piperazin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is O=C1CCC(N2Cc3cc(OCCCCN4CCN(c5ncc(-c6cnc7[nH]cc(Cc8c(F)ccc(NS(=O)(=O)N9CC[C@@H](F)C9)c8F)c7c6)cn5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of (3R)-N-[3-[[5-[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]piperazin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The InChIKey is AFASSAGQLWEENC-XNAWBMTISA-N. The full InChI is InChI=1S/C43H45F3N10O6S/c44-30-9-11-55(25-30)63(60,61)52-36-6-5-35(45)34(39(36)46)19-27-21-48-40-33(27)18-26(20-47-40)29-22-49-43(50-23-29)54-14-12-53(13-15-54)10-1-2-16-62-31-3-4-32-28(17-31)24-56(42(32)59)37-7-8-38(57)51-41(37)58/h3-6,17-18,20-23,30,37,52H,1-2,7-16,19,24-25H2,(H,47,48)(H,51,57,58)/t30-,37?/m1/s1.

What are the key properties of (3R)-N-[3-[[5-[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]piperazin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

(3R)-N-[3-[[5-[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]piperazin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 886.96 g/mol, XLogP of 4.33, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[3-[[5-[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]piperazin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 162741578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).