3-[[2-chloro-4-[methyl(propyl)amino]phenyl]methyl]-2,7-dimethyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide

C27H30ClN5O3S — CID 22485135

IUPAC3-[[2-chloro-4-[methyl(propyl)amino]phenyl]methyl]-2,7-dimethyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide
SMILESCCCN(C)c1ccc(Cn2c(C)nc3c(C)cc(C(=O)NS(=O)(=O)c4ccc(C)cc4)nc32)c(Cl)c1
InChIInChI=1S/C27H30ClN5O3S/c1-6-13-32(5)21-10-9-20(23(28)15-21)16-33-19(4)29-25-18(3)14-24(30-26(25)33)27(34)31-37(35,36)22-11-7-17(2)8-12-22/h7-12,14-15H,6,13,16H2,1-5H3,(H,31,34)
InChIKeyDNYPAIATOGMPEK-UHFFFAOYSA-N
MW540.09 g/mol
LogP5.02
Rot. Bonds8

About 3-[[2-chloro-4-[methyl(propyl)amino]phenyl]methyl]-2,7-dimethyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide

3-[[2-chloro-4-[methyl(propyl)amino]phenyl]methyl]-2,7-dimethyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide (PubChem CID 22485135) has the molecular formula C27H30ClN5O3S and a molecular weight of 540.09 g/mol. Its IUPAC name is 3-[[2-chloro-4-[methyl(propyl)amino]phenyl]methyl]-2,7-dimethyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[[2-chloro-4-[methyl(propyl)amino]phenyl]methyl]-2,7-dimethyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide
PubChem CID22485135
Molecular FormulaC27H30ClN5O3S
Molecular Weight540.09 g/mol
Exact Mass539.18
IUPAC Name3-[[2-chloro-4-[methyl(propyl)amino]phenyl]methyl]-2,7-dimethyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide
SMILESCCCN(C)c1ccc(Cn2c(C)nc3c(C)cc(C(=O)NS(=O)(=O)c4ccc(C)cc4)nc32)c(Cl)c1
InChIInChI=1S/C27H30ClN5O3S/c1-6-13-32(5)21-10-9-20(23(28)15-21)16-33-19(4)29-25-18(3)14-24(30-26(25)33)27(34)31-37(35,36)22-11-7-17(2)8-12-22/h7-12,14-15H,6,13,16H2,1-5H3,(H,31,34)
InChIKeyDNYPAIATOGMPEK-UHFFFAOYSA-N
XLogP5.02
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.09
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-[methyl(propyl)amino]phenyl]methyl]-2,7-dimethyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide?
The IUPAC name of 3-[[2-chloro-4-[methyl(propyl)amino]phenyl]methyl]-2,7-dimethyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide (CID 22485135) is 3-[[2-chloro-4-[methyl(propyl)amino]phenyl]methyl]-2,7-dimethyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide.
What is the SMILES notation for 3-[[2-chloro-4-[methyl(propyl)amino]phenyl]methyl]-2,7-dimethyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide?
The canonical SMILES for 3-[[2-chloro-4-[methyl(propyl)amino]phenyl]methyl]-2,7-dimethyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide is CCCN(C)c1ccc(Cn2c(C)nc3c(C)cc(C(=O)NS(=O)(=O)c4ccc(C)cc4)nc32)c(Cl)c1.
What is the InChIKey of 3-[[2-chloro-4-[methyl(propyl)amino]phenyl]methyl]-2,7-dimethyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide?
The InChIKey is DNYPAIATOGMPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O3S/c1-6-13-32(5)21-10-9-20(23(28)15-21)16-33-19(4)29-25-18(3)14-24(30-26(25)33)27(34)31-37(35,36)22-11-7-17(2)8-12-22/h7-12,14-15H,6,13,16H2,1-5H3,(H,31,34).
What are the key properties of 3-[[2-chloro-4-[methyl(propyl)amino]phenyl]methyl]-2,7-dimethyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide?
3-[[2-chloro-4-[methyl(propyl)amino]phenyl]methyl]-2,7-dimethyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide has a molecular weight of 540.09 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-[methyl(propyl)amino]phenyl]methyl]-2,7-dimethyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide is sourced from PubChem (CID 22485135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).