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

C33H33F3N4O4S2 — CID 138743838

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

butyl N-[3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylcarbamate (PubChem CID 138743838) has the molecular formula C33H33F3N4O4S2 and a molecular weight of 670.78 g/mol. Its IUPAC name is butyl N-[3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylcarbamate.

Molecular Properties

• Compound Name: butyl N-[3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylcarbamate
• PubChem CID: 138743838
• Molecular Formula: C33H33F3N4O4S2
• Molecular Weight: 670.78 g/mol
• Exact Mass: 670.19
• IUPAC Name: butyl N-[3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylcarbamate
• SMILES: CCCCOC(=O)NS(=O)(=O)c1sc(-c2ccccc2C(F)(F)F)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
• InChI: InChI=1S/C33H33F3N4O4S2/c1-5-7-16-44-32(41)39-46(42,43)31-25(18-27(45-31)24-10-8-9-11-26(24)33(34,35)36)23-14-12-22(13-15-23)19-40-28(6-2)38-29-20(3)17-21(4)37-30(29)40/h8-15,17-18H,5-7,16,19H2,1-4H3,(H,39,41)
• InChIKey: VWAFQWZWWJZVFT-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 103.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.78
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of butyl N-[3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylcarbamate (CID 138743838) is butyl N-[3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylcarbamate.

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

The canonical SMILES for butyl N-[3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylcarbamate is CCCCOC(=O)NS(=O)(=O)c1sc(-c2ccccc2C(F)(F)F)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1.

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

The InChIKey is VWAFQWZWWJZVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N4O4S2/c1-5-7-16-44-32(41)39-46(42,43)31-25(18-27(45-31)24-10-8-9-11-26(24)33(34,35)36)23-14-12-22(13-15-23)19-40-28(6-2)38-29-20(3)17-21(4)37-30(29)40/h8-15,17-18H,5-7,16,19H2,1-4H3,(H,39,41).

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

butyl N-[3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylcarbamate has a molecular weight of 670.78 g/mol, XLogP of 8.29, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl N-[3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-[2-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylcarbamate is sourced from PubChem (CID 138743838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).