(3R)-N-[3-[5-[4-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

C45H47F3N8O5S — CID 146502065

IUPAC(3R)-N-[3-[5-[4-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
SMILESO=C1CCC(c2cccc(N3CCN(CC4CCN(c5ccc(-c6cnc7[nH]cc(C(=O)c8c(F)ccc(NS(=O)(=O)N9CC[C@@H](F)C9)c8F)c7c6)cc5)CC4)CC3)c2)C(=O)N1
InChIInChI=1S/C45H47F3N8O5S/c46-32-14-17-56(27-32)62(60,61)52-39-10-9-38(47)41(42(39)48)43(58)37-25-50-44-36(37)23-31(24-49-44)29-4-6-33(7-5-29)54-15-12-28(13-16-54)26-53-18-20-55(21-19-53)34-3-1-2-30(22-34)35-8-11-40(57)51-45(35)59/h1-7,9-10,22-25,28,32,35,52H,8,11-21,26-27H2,(H,49,50)(H,51,57,59)/t32-,35?/m1/s1
InChIKeyLBEAZBYCAJABEW-WXZYJURRSA-N
MW868.98 g/mol
LogP6.00
Rot. Bonds11

About (3R)-N-[3-[5-[4-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

(3R)-N-[3-[5-[4-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 146502065) has the molecular formula C45H47F3N8O5S and a molecular weight of 868.98 g/mol. Its IUPAC name is (3R)-N-[3-[5-[4-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

Compound Name(3R)-N-[3-[5-[4-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
PubChem CID146502065
Molecular FormulaC45H47F3N8O5S
Molecular Weight868.98 g/mol
Exact Mass868.33
IUPAC Name(3R)-N-[3-[5-[4-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
SMILESO=C1CCC(c2cccc(N3CCN(CC4CCN(c5ccc(-c6cnc7[nH]cc(C(=O)c8c(F)ccc(NS(=O)(=O)N9CC[C@@H](F)C9)c8F)c7c6)cc5)CC4)CC3)c2)C(=O)N1
InChIInChI=1S/C45H47F3N8O5S/c46-32-14-17-56(27-32)62(60,61)52-39-10-9-38(47)41(42(39)48)43(58)37-25-50-44-36(37)23-31(24-49-44)29-4-6-33(7-5-29)54-15-12-28(13-16-54)26-53-18-20-55(21-19-53)34-3-1-2-30(22-34)35-8-11-40(57)51-45(35)59/h1-7,9-10,22-25,28,32,35,52H,8,11-21,26-27H2,(H,49,50)(H,51,57,59)/t32-,35?/m1/s1
InChIKeyLBEAZBYCAJABEW-WXZYJURRSA-N
XLogP6.00
TPSA151.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.98
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3R)-N-[3-[5-[4-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-[5-[4-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?
The IUPAC name of (3R)-N-[3-[5-[4-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 146502065) is (3R)-N-[3-[5-[4-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.
What is the SMILES notation for (3R)-N-[3-[5-[4-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?
The canonical SMILES for (3R)-N-[3-[5-[4-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is O=C1CCC(c2cccc(N3CCN(CC4CCN(c5ccc(-c6cnc7[nH]cc(C(=O)c8c(F)ccc(NS(=O)(=O)N9CC[C@@H](F)C9)c8F)c7c6)cc5)CC4)CC3)c2)C(=O)N1.
What is the InChIKey of (3R)-N-[3-[5-[4-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?
The InChIKey is LBEAZBYCAJABEW-WXZYJURRSA-N. The full InChI is InChI=1S/C45H47F3N8O5S/c46-32-14-17-56(27-32)62(60,61)52-39-10-9-38(47)41(42(39)48)43(58)37-25-50-44-36(37)23-31(24-49-44)29-4-6-33(7-5-29)54-15-12-28(13-16-54)26-53-18-20-55(21-19-53)34-3-1-2-30(22-34)35-8-11-40(57)51-45(35)59/h1-7,9-10,22-25,28,32,35,52H,8,11-21,26-27H2,(H,49,50)(H,51,57,59)/t32-,35?/m1/s1.
What are the key properties of (3R)-N-[3-[5-[4-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?
(3R)-N-[3-[5-[4-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 868.98 g/mol, XLogP of 6.00, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-[5-[4-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 146502065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).