N'-[[4-[(3-amino-5-oxo-2,4-dihydroimidazo[4,5-c]pyrazol-6-yl)methyl]phenyl]methyl]-N-[2-[2-[[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]ethylsulfanyl]ethyl]-2-[2-(dimethylamino)ethylsulfanylmethyl]butanediamide

C45H48ClF2N11O6S3 — CID 139570532

IUPACN'-[[4-[(3-amino-5-oxo-2,4-dihydroimidazo[4,5-c]pyrazol-6-yl)methyl]phenyl]methyl]-N-[2-[2-[[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]ethylsulfanyl]ethyl]-2-[2-(dimethylamino)ethylsulfanylmethyl]butanediamide
SMILESCN(C)CCSCC(CC(=O)NCc1ccc(Cn2c(=O)[nH]c3c(N)[nH]nc32)cc1)C(=O)NCCSCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C45H48ClF2N11O6S3/c1-58(2)14-16-67-25-30(20-36(60)51-21-26-3-5-27(6-4-26)24-59-43-39(54-45(59)63)41(49)55-56-43)44(62)50-13-15-66-17-18-68(64,65)57-35-12-11-34(47)37(38(35)48)40(61)33-23-53-42-32(33)19-29(22-52-42)28-7-9-31(46)10-8-28/h3-12,19,22-23,30,57H,13-18,20-21,24-25H2,1-2H3,(H,50,62)(H,51,60)(H,52,53)(H,54,63)(H3,49,55,56)
InChIKeyNOLMSSQOLHZSEM-UHFFFAOYSA-N
MW1008.60 g/mol
LogP5.60
Rot. Bonds23

About N'-[[4-[(3-amino-5-oxo-2,4-dihydroimidazo[4,5-c]pyrazol-6-yl)methyl]phenyl]methyl]-N-[2-[2-[[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]ethylsulfanyl]ethyl]-2-[2-(dimethylamino)ethylsulfanylmethyl]butanediamide

N'-[[4-[(3-amino-5-oxo-2,4-dihydroimidazo[4,5-c]pyrazol-6-yl)methyl]phenyl]methyl]-N-[2-[2-[[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]ethylsulfanyl]ethyl]-2-[2-(dimethylamino)ethylsulfanylmethyl]butanediamide (PubChem CID 139570532) has the molecular formula C45H48ClF2N11O6S3 and a molecular weight of 1008.60 g/mol. Its IUPAC name is N'-[[4-[(3-amino-5-oxo-2,4-dihydroimidazo[4,5-c]pyrazol-6-yl)methyl]phenyl]methyl]-N-[2-[2-[[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]ethylsulfanyl]ethyl]-2-[2-(dimethylamino)ethylsulfanylmethyl]butanediamide.

Molecular Properties

Compound NameN'-[[4-[(3-amino-5-oxo-2,4-dihydroimidazo[4,5-c]pyrazol-6-yl)methyl]phenyl]methyl]-N-[2-[2-[[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]ethylsulfanyl]ethyl]-2-[2-(dimethylamino)ethylsulfanylmethyl]butanediamide
PubChem CID139570532
Molecular FormulaC45H48ClF2N11O6S3
Molecular Weight1008.60 g/mol
Exact Mass1007.26
IUPAC NameN'-[[4-[(3-amino-5-oxo-2,4-dihydroimidazo[4,5-c]pyrazol-6-yl)methyl]phenyl]methyl]-N-[2-[2-[[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]ethylsulfanyl]ethyl]-2-[2-(dimethylamino)ethylsulfanylmethyl]butanediamide
SMILESCN(C)CCSCC(CC(=O)NCc1ccc(Cn2c(=O)[nH]c3c(N)[nH]nc32)cc1)C(=O)NCCSCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIInChI=1S/C45H48ClF2N11O6S3/c1-58(2)14-16-67-25-30(20-36(60)51-21-26-3-5-27(6-4-26)24-59-43-39(54-45(59)63)41(49)55-56-43)44(62)50-13-15-66-17-18-68(64,65)57-35-12-11-34(47)37(38(35)48)40(61)33-23-53-42-32(33)19-29(22-52-42)28-7-9-31(46)10-8-28/h3-12,19,22-23,30,57H,13-18,20-21,24-25H2,1-2H3,(H,50,62)(H,51,60)(H,52,53)(H,54,63)(H3,49,55,56)
InChIKeyNOLMSSQOLHZSEM-UHFFFAOYSA-N
XLogP5.60
TPSA245.85 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001008.60
LogP ≤ 55.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N'-[[4-[(3-amino-5-oxo-2,4-dihydroimidazo[4,5-c]pyrazol-6-yl)methyl]phenyl]methyl]-N-[2-[2-[[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]ethylsulfanyl]ethyl]-2-[2-(dimethylamino)ethylsulfanylmethyl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[[4-[(3-amino-5-oxo-2,4-dihydroimidazo[4,5-c]pyrazol-6-yl)methyl]phenyl]methyl]-N-[2-[2-[[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]ethylsulfanyl]ethyl]-2-[2-(dimethylamino)ethylsulfanylmethyl]butanediamide?
The IUPAC name of N'-[[4-[(3-amino-5-oxo-2,4-dihydroimidazo[4,5-c]pyrazol-6-yl)methyl]phenyl]methyl]-N-[2-[2-[[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]ethylsulfanyl]ethyl]-2-[2-(dimethylamino)ethylsulfanylmethyl]butanediamide (CID 139570532) is N'-[[4-[(3-amino-5-oxo-2,4-dihydroimidazo[4,5-c]pyrazol-6-yl)methyl]phenyl]methyl]-N-[2-[2-[[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]ethylsulfanyl]ethyl]-2-[2-(dimethylamino)ethylsulfanylmethyl]butanediamide.
What is the SMILES notation for N'-[[4-[(3-amino-5-oxo-2,4-dihydroimidazo[4,5-c]pyrazol-6-yl)methyl]phenyl]methyl]-N-[2-[2-[[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]ethylsulfanyl]ethyl]-2-[2-(dimethylamino)ethylsulfanylmethyl]butanediamide?
The canonical SMILES for N'-[[4-[(3-amino-5-oxo-2,4-dihydroimidazo[4,5-c]pyrazol-6-yl)methyl]phenyl]methyl]-N-[2-[2-[[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]ethylsulfanyl]ethyl]-2-[2-(dimethylamino)ethylsulfanylmethyl]butanediamide is CN(C)CCSCC(CC(=O)NCc1ccc(Cn2c(=O)[nH]c3c(N)[nH]nc32)cc1)C(=O)NCCSCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F.
What is the InChIKey of N'-[[4-[(3-amino-5-oxo-2,4-dihydroimidazo[4,5-c]pyrazol-6-yl)methyl]phenyl]methyl]-N-[2-[2-[[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]ethylsulfanyl]ethyl]-2-[2-(dimethylamino)ethylsulfanylmethyl]butanediamide?
The InChIKey is NOLMSSQOLHZSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48ClF2N11O6S3/c1-58(2)14-16-67-25-30(20-36(60)51-21-26-3-5-27(6-4-26)24-59-43-39(54-45(59)63)41(49)55-56-43)44(62)50-13-15-66-17-18-68(64,65)57-35-12-11-34(47)37(38(35)48)40(61)33-23-53-42-32(33)19-29(22-52-42)28-7-9-31(46)10-8-28/h3-12,19,22-23,30,57H,13-18,20-21,24-25H2,1-2H3,(H,50,62)(H,51,60)(H,52,53)(H,54,63)(H3,49,55,56).
What are the key properties of N'-[[4-[(3-amino-5-oxo-2,4-dihydroimidazo[4,5-c]pyrazol-6-yl)methyl]phenyl]methyl]-N-[2-[2-[[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]ethylsulfanyl]ethyl]-2-[2-(dimethylamino)ethylsulfanylmethyl]butanediamide?
N'-[[4-[(3-amino-5-oxo-2,4-dihydroimidazo[4,5-c]pyrazol-6-yl)methyl]phenyl]methyl]-N-[2-[2-[[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]ethylsulfanyl]ethyl]-2-[2-(dimethylamino)ethylsulfanylmethyl]butanediamide has a molecular weight of 1008.60 g/mol, XLogP of 5.60, 23 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[(3-amino-5-oxo-2,4-dihydroimidazo[4,5-c]pyrazol-6-yl)methyl]phenyl]methyl]-N-[2-[2-[[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]sulfamoyl]ethylsulfanyl]ethyl]-2-[2-(dimethylamino)ethylsulfanylmethyl]butanediamide is sourced from PubChem (CID 139570532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).