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

C29H35N5O3S — CID 19754052

IUPACN-[2-butyl-7-methyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]pentanamide
SMILESCCCCC(=O)Nc1cnc2c(nc(CCCC)n2Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C29H35N5O3S/c1-4-6-12-26-33-28-20(3)24(32-27(35)13-7-5-2)18-31-29(28)34(26)19-21-14-16-22(17-15-21)23-10-8-9-11-25(23)38(30,36)37/h8-11,14-18H,4-7,12-13,19H2,1-3H3,(H,32,35)(H2,30,36,37)
InChIKeyKHLQHKNZDMQPAI-UHFFFAOYSA-N
MW533.70 g/mol
LogP5.57
Rot. Bonds11

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

N-[2-butyl-7-methyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]pentanamide (PubChem CID 19754052) has the molecular formula C29H35N5O3S and a molecular weight of 533.70 g/mol. Its IUPAC name is N-[2-butyl-7-methyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]pentanamide.

Molecular Properties

Compound NameN-[2-butyl-7-methyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]pentanamide
PubChem CID19754052
Molecular FormulaC29H35N5O3S
Molecular Weight533.70 g/mol
Exact Mass533.25
IUPAC NameN-[2-butyl-7-methyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]pentanamide
SMILESCCCCC(=O)Nc1cnc2c(nc(CCCC)n2Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C29H35N5O3S/c1-4-6-12-26-33-28-20(3)24(32-27(35)13-7-5-2)18-31-29(28)34(26)19-21-14-16-22(17-15-21)23-10-8-9-11-25(23)38(30,36)37/h8-11,14-18H,4-7,12-13,19H2,1-3H3,(H,32,35)(H2,30,36,37)
InChIKeyKHLQHKNZDMQPAI-UHFFFAOYSA-N
XLogP5.57
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.70
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-butyl-7-methyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]pentanamide?
The IUPAC name of N-[2-butyl-7-methyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]pentanamide (CID 19754052) is N-[2-butyl-7-methyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]pentanamide.
What is the SMILES notation for N-[2-butyl-7-methyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]pentanamide?
The canonical SMILES for N-[2-butyl-7-methyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]pentanamide is CCCCC(=O)Nc1cnc2c(nc(CCCC)n2Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1C.
What is the InChIKey of N-[2-butyl-7-methyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]pentanamide?
The InChIKey is KHLQHKNZDMQPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3S/c1-4-6-12-26-33-28-20(3)24(32-27(35)13-7-5-2)18-31-29(28)34(26)19-21-14-16-22(17-15-21)23-10-8-9-11-25(23)38(30,36)37/h8-11,14-18H,4-7,12-13,19H2,1-3H3,(H,32,35)(H2,30,36,37).
What are the key properties of N-[2-butyl-7-methyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]pentanamide?
N-[2-butyl-7-methyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]pentanamide has a molecular weight of 533.70 g/mol, XLogP of 5.57, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-butyl-7-methyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]pentanamide is sourced from PubChem (CID 19754052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).