N-[3-[5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide

C48H51F2N7O6S — CID 162742265

IUPACN-[3-[5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide
SMILESCC(C)CS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(N5CCC(CN6CCC(c7ccc8c(c7)CN([C@H]7CCC(=O)NC7=O)C8=O)CC6)CC5)cc4)cc23)c1F
InChIInChI=1S/C48H51F2N7O6S/c1-28(2)27-64(62,63)54-40-10-9-39(49)43(44(40)50)45(59)38-24-52-46-37(38)22-33(23-51-46)30-3-6-35(7-4-30)56-19-13-29(14-20-56)25-55-17-15-31(16-18-55)32-5-8-36-34(21-32)26-57(48(36)61)41-11-12-42(58)53-47(41)60/h3-10,21-24,28-29,31,41,54H,11-20,25-27H2,1-2H3,(H,51,52)(H,53,58,60)/t41-/m0/s1
InChIKeyBLHMMXCCXIQHCR-RWYGWLOXSA-N
MW892.04 g/mol
LogP6.99
Rot. Bonds12

About N-[3-[5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide

N-[3-[5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide (PubChem CID 162742265) has the molecular formula C48H51F2N7O6S and a molecular weight of 892.04 g/mol. Its IUPAC name is N-[3-[5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide
PubChem CID162742265
Molecular FormulaC48H51F2N7O6S
Molecular Weight892.04 g/mol
Exact Mass891.36
IUPAC NameN-[3-[5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide
SMILESCC(C)CS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(N5CCC(CN6CCC(c7ccc8c(c7)CN([C@H]7CCC(=O)NC7=O)C8=O)CC6)CC5)cc4)cc23)c1F
InChIInChI=1S/C48H51F2N7O6S/c1-28(2)27-64(62,63)54-40-10-9-39(49)43(44(40)50)45(59)38-24-52-46-37(38)22-33(23-51-46)30-3-6-35(7-4-30)56-19-13-29(14-20-56)25-55-17-15-31(16-18-55)32-5-8-36-34(21-32)26-57(48(36)61)41-11-12-42(58)53-47(41)60/h3-10,21-24,28-29,31,41,54H,11-20,25-27H2,1-2H3,(H,51,52)(H,53,58,60)/t41-/m0/s1
InChIKeyBLHMMXCCXIQHCR-RWYGWLOXSA-N
XLogP6.99
TPSA164.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.04
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide?
The IUPAC name of N-[3-[5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide (CID 162742265) is N-[3-[5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide.
What is the SMILES notation for N-[3-[5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide?
The canonical SMILES for N-[3-[5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide is CC(C)CS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(N5CCC(CN6CCC(c7ccc8c(c7)CN([C@H]7CCC(=O)NC7=O)C8=O)CC6)CC5)cc4)cc23)c1F.
What is the InChIKey of N-[3-[5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide?
The InChIKey is BLHMMXCCXIQHCR-RWYGWLOXSA-N. The full InChI is InChI=1S/C48H51F2N7O6S/c1-28(2)27-64(62,63)54-40-10-9-39(49)43(44(40)50)45(59)38-24-52-46-37(38)22-33(23-51-46)30-3-6-35(7-4-30)56-19-13-29(14-20-56)25-55-17-15-31(16-18-55)32-5-8-36-34(21-32)26-57(48(36)61)41-11-12-42(58)53-47(41)60/h3-10,21-24,28-29,31,41,54H,11-20,25-27H2,1-2H3,(H,51,52)(H,53,58,60)/t41-/m0/s1.
What are the key properties of N-[3-[5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide?
N-[3-[5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide has a molecular weight of 892.04 g/mol, XLogP of 6.99, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 162742265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).