(3R)-N-[3-[5-[2-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

C47H48F3N11O6S — CID 167399082

IUPAC(3R)-N-[3-[5-[2-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
SMILESO=C1CCC(N2Cc3cc(N4CCC(CN5CC6(CCN(c7ncc(-c8cnc9[nH]cc(C(=O)c%10c(F)ccc(NS(=O)(=O)N%11CC[C@@H](F)C%11)c%10F)c9c8)cn7)C6)C5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C47H48F3N11O6S/c48-31-9-13-60(23-31)68(66,67)56-37-4-3-36(49)40(41(37)50)42(63)35-20-52-43-34(35)16-28(17-51-43)30-18-53-46(54-19-30)59-14-10-47(26-59)24-57(25-47)21-27-7-11-58(12-8-27)32-1-2-33-29(15-32)22-61(45(33)65)38-5-6-39(62)55-44(38)64/h1-4,15-20,27,31,38,56H,5-14,21-26H2,(H,51,52)(H,55,62,64)/t31-,38?/m1/s1
InChIKeyWWTIFBYOTKRVTQ-LERZKORDSA-N
MW952.03 g/mol
LogP4.42
Rot. Bonds11

About (3R)-N-[3-[5-[2-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

(3R)-N-[3-[5-[2-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 167399082) has the molecular formula C47H48F3N11O6S and a molecular weight of 952.03 g/mol. Its IUPAC name is (3R)-N-[3-[5-[2-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

Compound Name(3R)-N-[3-[5-[2-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
PubChem CID167399082
Molecular FormulaC47H48F3N11O6S
Molecular Weight952.03 g/mol
Exact Mass951.35
IUPAC Name(3R)-N-[3-[5-[2-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
SMILESO=C1CCC(N2Cc3cc(N4CCC(CN5CC6(CCN(c7ncc(-c8cnc9[nH]cc(C(=O)c%10c(F)ccc(NS(=O)(=O)N%11CC[C@@H](F)C%11)c%10F)c9c8)cn7)C6)C5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C47H48F3N11O6S/c48-31-9-13-60(23-31)68(66,67)56-37-4-3-36(49)40(41(37)50)42(63)35-20-52-43-34(35)16-28(17-51-43)30-18-53-46(54-19-30)59-14-10-47(26-59)24-57(25-47)21-27-7-11-58(12-8-27)32-1-2-33-29(15-32)22-61(45(33)65)38-5-6-39(62)55-44(38)64/h1-4,15-20,27,31,38,56H,5-14,21-26H2,(H,51,52)(H,55,62,64)/t31-,38?/m1/s1
InChIKeyWWTIFBYOTKRVTQ-LERZKORDSA-N
XLogP4.42
TPSA197.14 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.03
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3R)-N-[3-[5-[2-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]pyrimidin-5-yl]-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-[2-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?
The IUPAC name of (3R)-N-[3-[5-[2-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 167399082) is (3R)-N-[3-[5-[2-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]pyrimidin-5-yl]-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-[2-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?
The canonical SMILES for (3R)-N-[3-[5-[2-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is O=C1CCC(N2Cc3cc(N4CCC(CN5CC6(CCN(c7ncc(-c8cnc9[nH]cc(C(=O)c%10c(F)ccc(NS(=O)(=O)N%11CC[C@@H](F)C%11)c%10F)c9c8)cn7)C6)C5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of (3R)-N-[3-[5-[2-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?
The InChIKey is WWTIFBYOTKRVTQ-LERZKORDSA-N. The full InChI is InChI=1S/C47H48F3N11O6S/c48-31-9-13-60(23-31)68(66,67)56-37-4-3-36(49)40(41(37)50)42(63)35-20-52-43-34(35)16-28(17-51-43)30-18-53-46(54-19-30)59-14-10-47(26-59)24-57(25-47)21-27-7-11-58(12-8-27)32-1-2-33-29(15-32)22-61(45(33)65)38-5-6-39(62)55-44(38)64/h1-4,15-20,27,31,38,56H,5-14,21-26H2,(H,51,52)(H,55,62,64)/t31-,38?/m1/s1.
What are the key properties of (3R)-N-[3-[5-[2-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?
(3R)-N-[3-[5-[2-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 952.03 g/mol, XLogP of 4.42, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-[5-[2-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 167399082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).