(3R)-N-[3-[5-[4-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

C53H58F3N9O7S — CID 162742250

IUPAC(3R)-N-[3-[5-[4-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
SMILESCOc1cc(N2CCC(CN3CCC4(CC3)CCN(c3ccc(-c5cnc6[nH]cc(C(=O)c7c(F)ccc(NS(=O)(=O)N8CC[C@@H](F)C8)c7F)c6c5)cc3)CC4)CC2)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C53H58F3N9O7S/c1-72-44-26-38(24-35-30-65(52(69)46(35)44)43-8-9-45(66)59-51(43)68)62-17-10-32(11-18-62)29-61-20-13-53(14-21-61)15-22-63(23-16-53)37-4-2-33(3-5-37)34-25-39-40(28-58-50(39)57-27-34)49(67)47-41(55)6-7-42(48(47)56)60-73(70,71)64-19-12-36(54)31-64/h2-7,24-28,32,36,43,60H,8-23,29-31H2,1H3,(H,57,58)(H,59,66,68)/t36-,43?/m1/s1
InChIKeyKPXAOZVQKLHJGY-NQCHACCESA-N
MW1022.16 g/mol
LogP6.81
Rot. Bonds12

About (3R)-N-[3-[5-[4-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

(3R)-N-[3-[5-[4-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 162742250) has the molecular formula C53H58F3N9O7S and a molecular weight of 1022.16 g/mol. Its IUPAC name is (3R)-N-[3-[5-[4-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-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-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
PubChem CID162742250
Molecular FormulaC53H58F3N9O7S
Molecular Weight1022.16 g/mol
Exact Mass1021.41
IUPAC Name(3R)-N-[3-[5-[4-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
SMILESCOc1cc(N2CCC(CN3CCC4(CC3)CCN(c3ccc(-c5cnc6[nH]cc(C(=O)c7c(F)ccc(NS(=O)(=O)N8CC[C@@H](F)C8)c7F)c6c5)cc3)CC4)CC2)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C53H58F3N9O7S/c1-72-44-26-38(24-35-30-65(52(69)46(35)44)43-8-9-45(66)59-51(43)68)62-17-10-32(11-18-62)29-61-20-13-53(14-21-61)15-22-63(23-16-53)37-4-2-33(3-5-37)34-25-39-40(28-58-50(39)57-27-34)49(67)47-41(55)6-7-42(48(47)56)60-73(70,71)64-19-12-36(54)31-64/h2-7,24-28,32,36,43,60H,8-23,29-31H2,1H3,(H,57,58)(H,59,66,68)/t36-,43?/m1/s1
InChIKeyKPXAOZVQKLHJGY-NQCHACCESA-N
XLogP6.81
TPSA180.59 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001022.16
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3R)-N-[3-[5-[4-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-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-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-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-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 162742250) is (3R)-N-[3-[5-[4-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-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-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-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-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is COc1cc(N2CCC(CN3CCC4(CC3)CCN(c3ccc(-c5cnc6[nH]cc(C(=O)c7c(F)ccc(NS(=O)(=O)N8CC[C@@H](F)C8)c7F)c6c5)cc3)CC4)CC2)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2.
What is the InChIKey of (3R)-N-[3-[5-[4-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?
The InChIKey is KPXAOZVQKLHJGY-NQCHACCESA-N. The full InChI is InChI=1S/C53H58F3N9O7S/c1-72-44-26-38(24-35-30-65(52(69)46(35)44)43-8-9-45(66)59-51(43)68)62-17-10-32(11-18-62)29-61-20-13-53(14-21-61)15-22-63(23-16-53)37-4-2-33(3-5-37)34-25-39-40(28-58-50(39)57-27-34)49(67)47-41(55)6-7-42(48(47)56)60-73(70,71)64-19-12-36(54)31-64/h2-7,24-28,32,36,43,60H,8-23,29-31H2,1H3,(H,57,58)(H,59,66,68)/t36-,43?/m1/s1.
What are the key properties of (3R)-N-[3-[5-[4-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?
(3R)-N-[3-[5-[4-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 1022.16 g/mol, XLogP of 6.81, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-[5-[4-[9-[[1-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 162742250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).