3-[[2-chloro-4-[formyl-[(2-methylpropan-2-yl)oxy]amino]phenyl]methyl]-2-methyl-N-pentylsulfonylimidazo[4,5-b]pyridine-5-carboxamide

C25H32ClN5O5S — CID 87999620

IUPAC3-[[2-chloro-4-[formyl-[(2-methylpropan-2-yl)oxy]amino]phenyl]methyl]-2-methyl-N-pentylsulfonylimidazo[4,5-b]pyridine-5-carboxamide
SMILESCCCCCS(=O)(=O)NC(=O)c1ccc2nc(C)n(Cc3ccc(N(C=O)OC(C)(C)C)cc3Cl)c2n1
InChIInChI=1S/C25H32ClN5O5S/c1-6-7-8-13-37(34,35)29-24(33)22-12-11-21-23(28-22)30(17(2)27-21)15-18-9-10-19(14-20(18)26)31(16-32)36-25(3,4)5/h9-12,14,16H,6-8,13,15H2,1-5H3,(H,29,33)
InChIKeyKRTGREWYFOANLN-UHFFFAOYSA-N
MW550.08 g/mol
LogP4.38
Rot. Bonds11

About 3-[[2-chloro-4-[formyl-[(2-methylpropan-2-yl)oxy]amino]phenyl]methyl]-2-methyl-N-pentylsulfonylimidazo[4,5-b]pyridine-5-carboxamide

3-[[2-chloro-4-[formyl-[(2-methylpropan-2-yl)oxy]amino]phenyl]methyl]-2-methyl-N-pentylsulfonylimidazo[4,5-b]pyridine-5-carboxamide (PubChem CID 87999620) has the molecular formula C25H32ClN5O5S and a molecular weight of 550.08 g/mol. Its IUPAC name is 3-[[2-chloro-4-[formyl-[(2-methylpropan-2-yl)oxy]amino]phenyl]methyl]-2-methyl-N-pentylsulfonylimidazo[4,5-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[[2-chloro-4-[formyl-[(2-methylpropan-2-yl)oxy]amino]phenyl]methyl]-2-methyl-N-pentylsulfonylimidazo[4,5-b]pyridine-5-carboxamide
PubChem CID87999620
Molecular FormulaC25H32ClN5O5S
Molecular Weight550.08 g/mol
Exact Mass549.18
IUPAC Name3-[[2-chloro-4-[formyl-[(2-methylpropan-2-yl)oxy]amino]phenyl]methyl]-2-methyl-N-pentylsulfonylimidazo[4,5-b]pyridine-5-carboxamide
SMILESCCCCCS(=O)(=O)NC(=O)c1ccc2nc(C)n(Cc3ccc(N(C=O)OC(C)(C)C)cc3Cl)c2n1
InChIInChI=1S/C25H32ClN5O5S/c1-6-7-8-13-37(34,35)29-24(33)22-12-11-21-23(28-22)30(17(2)27-21)15-18-9-10-19(14-20(18)26)31(16-32)36-25(3,4)5/h9-12,14,16H,6-8,13,15H2,1-5H3,(H,29,33)
InChIKeyKRTGREWYFOANLN-UHFFFAOYSA-N
XLogP4.38
TPSA123.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.08
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-[formyl-[(2-methylpropan-2-yl)oxy]amino]phenyl]methyl]-2-methyl-N-pentylsulfonylimidazo[4,5-b]pyridine-5-carboxamide?
The IUPAC name of 3-[[2-chloro-4-[formyl-[(2-methylpropan-2-yl)oxy]amino]phenyl]methyl]-2-methyl-N-pentylsulfonylimidazo[4,5-b]pyridine-5-carboxamide (CID 87999620) is 3-[[2-chloro-4-[formyl-[(2-methylpropan-2-yl)oxy]amino]phenyl]methyl]-2-methyl-N-pentylsulfonylimidazo[4,5-b]pyridine-5-carboxamide.
What is the SMILES notation for 3-[[2-chloro-4-[formyl-[(2-methylpropan-2-yl)oxy]amino]phenyl]methyl]-2-methyl-N-pentylsulfonylimidazo[4,5-b]pyridine-5-carboxamide?
The canonical SMILES for 3-[[2-chloro-4-[formyl-[(2-methylpropan-2-yl)oxy]amino]phenyl]methyl]-2-methyl-N-pentylsulfonylimidazo[4,5-b]pyridine-5-carboxamide is CCCCCS(=O)(=O)NC(=O)c1ccc2nc(C)n(Cc3ccc(N(C=O)OC(C)(C)C)cc3Cl)c2n1.
What is the InChIKey of 3-[[2-chloro-4-[formyl-[(2-methylpropan-2-yl)oxy]amino]phenyl]methyl]-2-methyl-N-pentylsulfonylimidazo[4,5-b]pyridine-5-carboxamide?
The InChIKey is KRTGREWYFOANLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN5O5S/c1-6-7-8-13-37(34,35)29-24(33)22-12-11-21-23(28-22)30(17(2)27-21)15-18-9-10-19(14-20(18)26)31(16-32)36-25(3,4)5/h9-12,14,16H,6-8,13,15H2,1-5H3,(H,29,33).
What are the key properties of 3-[[2-chloro-4-[formyl-[(2-methylpropan-2-yl)oxy]amino]phenyl]methyl]-2-methyl-N-pentylsulfonylimidazo[4,5-b]pyridine-5-carboxamide?
3-[[2-chloro-4-[formyl-[(2-methylpropan-2-yl)oxy]amino]phenyl]methyl]-2-methyl-N-pentylsulfonylimidazo[4,5-b]pyridine-5-carboxamide has a molecular weight of 550.08 g/mol, XLogP of 4.38, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-[formyl-[(2-methylpropan-2-yl)oxy]amino]phenyl]methyl]-2-methyl-N-pentylsulfonylimidazo[4,5-b]pyridine-5-carboxamide is sourced from PubChem (CID 87999620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).