butyl N-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluorophenyl]-4-propylphenyl]sulfonylcarbamate

C31H37FN4O4S — CID 19939731

About butyl N-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluorophenyl]-4-propylphenyl]sulfonylcarbamate

butyl N-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluorophenyl]-4-propylphenyl]sulfonylcarbamate (PubChem CID 19939731) has the molecular formula C31H37FN4O4S and a molecular weight of 580.73 g/mol. Its IUPAC name is butyl N-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluorophenyl]-4-propylphenyl]sulfonylcarbamate.

Molecular Properties

• Compound Name: butyl N-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluorophenyl]-4-propylphenyl]sulfonylcarbamate
• PubChem CID: 19939731
• Molecular Formula: C31H37FN4O4S
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.25
• IUPAC Name: butyl N-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluorophenyl]-4-propylphenyl]sulfonylcarbamate
• SMILES: CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)c(F)c1
• InChI: InChI=1S/C31H37FN4O4S/c1-6-9-15-40-31(37)35-41(38,39)27-14-11-22(10-7-2)17-25(27)23-12-13-24(26(32)18-23)19-36-28(8-3)34-29-20(4)16-21(5)33-30(29)36/h11-14,16-18H,6-10,15,19H2,1-5H3,(H,35,37)
• InChIKey: GBKXYZOUTRCUPU-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 103.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl N-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluorophenyl]-4-propylphenyl]sulfonylcarbamate?

The IUPAC name of butyl N-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluorophenyl]-4-propylphenyl]sulfonylcarbamate (CID 19939731) is butyl N-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluorophenyl]-4-propylphenyl]sulfonylcarbamate.

What is the SMILES notation for butyl N-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluorophenyl]-4-propylphenyl]sulfonylcarbamate?

The canonical SMILES for butyl N-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluorophenyl]-4-propylphenyl]sulfonylcarbamate is CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)c(F)c1.

What is the InChIKey of butyl N-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluorophenyl]-4-propylphenyl]sulfonylcarbamate?

The InChIKey is GBKXYZOUTRCUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN4O4S/c1-6-9-15-40-31(37)35-41(38,39)27-14-11-22(10-7-2)17-25(27)23-12-13-24(26(32)18-23)19-36-28(8-3)34-29-20(4)16-21(5)33-30(29)36/h11-14,16-18H,6-10,15,19H2,1-5H3,(H,35,37).

What are the key properties of butyl N-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluorophenyl]-4-propylphenyl]sulfonylcarbamate?

butyl N-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluorophenyl]-4-propylphenyl]sulfonylcarbamate has a molecular weight of 580.73 g/mol, XLogP of 6.63, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl N-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluorophenyl]-4-propylphenyl]sulfonylcarbamate is sourced from PubChem (CID 19939731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).