N-[2-butyl-3-[[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide

C37H47N5O4S — CID 19754054

IUPACN-[2-butyl-3-[[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide
SMILESCCCCC(=O)Nc1cnc2c(nc(CCCC)n2Cc2ccc(-c3ccccc3S(=O)(=O)NC(=O)CCC3CCCC3)cc2)c1C
InChIInChI=1S/C37H47N5O4S/c1-4-6-16-33-40-36-26(3)31(39-34(43)17-7-5-2)24-38-37(36)42(33)25-28-18-21-29(22-19-28)30-14-10-11-15-32(30)47(45,46)41-35(44)23-20-27-12-8-9-13-27/h10-11,14-15,18-19,21-22,24,27H,4-9,12-13,16-17,20,23,25H2,1-3H3,(H,39,43)(H,41,44)
InChIKeyIABIPLSVMBHFHI-UHFFFAOYSA-N
MW657.88 g/mol
LogP7.70
Rot. Bonds15

About N-[2-butyl-3-[[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide

N-[2-butyl-3-[[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide (PubChem CID 19754054) has the molecular formula C37H47N5O4S and a molecular weight of 657.88 g/mol. Its IUPAC name is N-[2-butyl-3-[[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide.

Molecular Properties

Compound NameN-[2-butyl-3-[[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide
PubChem CID19754054
Molecular FormulaC37H47N5O4S
Molecular Weight657.88 g/mol
Exact Mass657.33
IUPAC NameN-[2-butyl-3-[[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide
SMILESCCCCC(=O)Nc1cnc2c(nc(CCCC)n2Cc2ccc(-c3ccccc3S(=O)(=O)NC(=O)CCC3CCCC3)cc2)c1C
InChIInChI=1S/C37H47N5O4S/c1-4-6-16-33-40-36-26(3)31(39-34(43)17-7-5-2)24-38-37(36)42(33)25-28-18-21-29(22-19-28)30-14-10-11-15-32(30)47(45,46)41-35(44)23-20-27-12-8-9-13-27/h10-11,14-15,18-19,21-22,24,27H,4-9,12-13,16-17,20,23,25H2,1-3H3,(H,39,43)(H,41,44)
InChIKeyIABIPLSVMBHFHI-UHFFFAOYSA-N
XLogP7.70
TPSA123.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.88
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

butyl N-[2-[4-[[6-(butanoylamino)-7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]-4-butylphenyl]sulfonylcarbamate
CID 19939774
N-[3-[[4-[2-(tert-butylsulfonylamino)-5-propylphenyl]phenyl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridin-6-yl]butanamide
CID 19939732
benzyl N-[2-[4-[(6-benzamido-2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]sulfonylcarbamate
CID 15236343
N-[2-[4-[[2-butyl-6-(pentanoylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzamide
CID 19754063
1-benzyl-3-(3-benzyl-2-butyl-7-methylimidazo[4,5-b]pyridin-6-yl)urea
CID 3204062
1-benzyl-3-[2-butyl-3-[(4-chlorophenyl)methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]urea
CID 3212409
N-[2-butyl-3-[(4-chlorophenyl)methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]-2-chlorobenzamide
CID 3212401
N-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]sulfonylbutanamide
CID 10028545
N-[2-butyl-3-[(3-chlorophenyl)methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]acetamide
CID 5113824
6-(butanoylamino)-3-[[4-[2-[tert-butyl(sulfinato)amino]-5-propylphenyl]phenyl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine
CID 54393224
1-[2-butyl-3-[(4-chlorophenyl)methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]-3-(4-chlorophenyl)urea
CID 3212407
3-cyclopentyl-N-(2-methylphenyl)sulfonylpropanamide
CID 47108856

Frequently Asked Questions

What is the IUPAC name of N-[2-butyl-3-[[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide?
The IUPAC name of N-[2-butyl-3-[[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide (CID 19754054) is N-[2-butyl-3-[[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide.
What is the SMILES notation for N-[2-butyl-3-[[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide?
The canonical SMILES for N-[2-butyl-3-[[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide is CCCCC(=O)Nc1cnc2c(nc(CCCC)n2Cc2ccc(-c3ccccc3S(=O)(=O)NC(=O)CCC3CCCC3)cc2)c1C.
What is the InChIKey of N-[2-butyl-3-[[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide?
The InChIKey is IABIPLSVMBHFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N5O4S/c1-4-6-16-33-40-36-26(3)31(39-34(43)17-7-5-2)24-38-37(36)42(33)25-28-18-21-29(22-19-28)30-14-10-11-15-32(30)47(45,46)41-35(44)23-20-27-12-8-9-13-27/h10-11,14-15,18-19,21-22,24,27H,4-9,12-13,16-17,20,23,25H2,1-3H3,(H,39,43)(H,41,44).
What are the key properties of N-[2-butyl-3-[[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide?
N-[2-butyl-3-[[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide has a molecular weight of 657.88 g/mol, XLogP of 7.70, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-butyl-3-[[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide is sourced from PubChem (CID 19754054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).