N-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanamide

C42H39F2N7O8S — CID 155551346

IUPACN-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(CNC(=O)CCCCNc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)cc4)cc23)c1F
InChIInChI=1S/C42H39F2N7O8S/c1-2-17-60(58,59)50-32-13-12-31(43)36(37(32)44)38(54)30-22-48-39-28(30)18-25(21-47-39)24-8-6-23(7-9-24)20-46-34(52)5-3-4-16-45-26-10-11-27-29(19-26)42(57)51(41(27)56)33-14-15-35(53)49-40(33)55/h6-13,18-19,21-22,33,45,50H,2-5,14-17,20H2,1H3,(H,46,52)(H,47,48)(H,49,53,55)
InChIKeyAAIPPJPUZKZIHC-UHFFFAOYSA-N
MW839.88 g/mol
LogP5.19
Rot. Bonds16

About N-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanamide

N-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanamide (PubChem CID 155551346) has the molecular formula C42H39F2N7O8S and a molecular weight of 839.88 g/mol. Its IUPAC name is N-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanamide.

Molecular Properties

Compound NameN-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanamide
PubChem CID155551346
Molecular FormulaC42H39F2N7O8S
Molecular Weight839.88 g/mol
Exact Mass839.25
IUPAC NameN-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(CNC(=O)CCCCNc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)cc4)cc23)c1F
InChIInChI=1S/C42H39F2N7O8S/c1-2-17-60(58,59)50-32-13-12-31(43)36(37(32)44)38(54)30-22-48-39-28(30)18-25(21-47-39)24-8-6-23(7-9-24)20-46-34(52)5-3-4-16-45-26-10-11-27-29(19-26)42(57)51(41(27)56)33-14-15-35(53)49-40(33)55/h6-13,18-19,21-22,33,45,50H,2-5,14-17,20H2,1H3,(H,46,52)(H,47,48)(H,49,53,55)
InChIKeyAAIPPJPUZKZIHC-UHFFFAOYSA-N
XLogP5.19
TPSA216.60 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.88
LogP ≤ 55.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanamide?
The IUPAC name of N-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanamide (CID 155551346) is N-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanamide.
What is the SMILES notation for N-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanamide?
The canonical SMILES for N-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(CNC(=O)CCCCNc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)cc4)cc23)c1F.
What is the InChIKey of N-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanamide?
The InChIKey is AAIPPJPUZKZIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39F2N7O8S/c1-2-17-60(58,59)50-32-13-12-31(43)36(37(32)44)38(54)30-22-48-39-28(30)18-25(21-47-39)24-8-6-23(7-9-24)20-46-34(52)5-3-4-16-45-26-10-11-27-29(19-26)42(57)51(41(27)56)33-14-15-35(53)49-40(33)55/h6-13,18-19,21-22,33,45,50H,2-5,14-17,20H2,1H3,(H,46,52)(H,47,48)(H,49,53,55).
What are the key properties of N-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanamide?
N-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanamide has a molecular weight of 839.88 g/mol, XLogP of 5.19, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanamide is sourced from PubChem (CID 155551346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).