[2-ethyl-7-methyl-3-[[2-[2-(trifluoromethylsulfonylamino)phenyl]quinolin-6-yl]methyl]imidazo[4,5-b]pyridin-5-yl]methyl 4-phenylbenzoate

C40H32F3N5O4S — CID 139905694

IUPAC[2-ethyl-7-methyl-3-[[2-[2-(trifluoromethylsulfonylamino)phenyl]quinolin-6-yl]methyl]imidazo[4,5-b]pyridin-5-yl]methyl 4-phenylbenzoate
SMILESCCc1nc2c(C)cc(COC(=O)c3ccc(-c4ccccc4)cc3)nc2n1Cc1ccc2nc(-c3ccccc3NS(=O)(=O)C(F)(F)F)ccc2c1
InChIInChI=1S/C40H32F3N5O4S/c1-3-36-46-37-25(2)21-31(24-52-39(49)29-16-14-28(15-17-29)27-9-5-4-6-10-27)44-38(37)48(36)23-26-13-19-33-30(22-26)18-20-34(45-33)32-11-7-8-12-35(32)47-53(50,51)40(41,42)43/h4-22,47H,3,23-24H2,1-2H3
InChIKeyDMGOERKJVFBSEW-UHFFFAOYSA-N
MW735.79 g/mol
LogP8.85
Rot. Bonds10

About [2-ethyl-7-methyl-3-[[2-[2-(trifluoromethylsulfonylamino)phenyl]quinolin-6-yl]methyl]imidazo[4,5-b]pyridin-5-yl]methyl 4-phenylbenzoate

[2-ethyl-7-methyl-3-[[2-[2-(trifluoromethylsulfonylamino)phenyl]quinolin-6-yl]methyl]imidazo[4,5-b]pyridin-5-yl]methyl 4-phenylbenzoate (PubChem CID 139905694) has the molecular formula C40H32F3N5O4S and a molecular weight of 735.79 g/mol. Its IUPAC name is [2-ethyl-7-methyl-3-[[2-[2-(trifluoromethylsulfonylamino)phenyl]quinolin-6-yl]methyl]imidazo[4,5-b]pyridin-5-yl]methyl 4-phenylbenzoate.

Molecular Properties

Compound Name[2-ethyl-7-methyl-3-[[2-[2-(trifluoromethylsulfonylamino)phenyl]quinolin-6-yl]methyl]imidazo[4,5-b]pyridin-5-yl]methyl 4-phenylbenzoate
PubChem CID139905694
Molecular FormulaC40H32F3N5O4S
Molecular Weight735.79 g/mol
Exact Mass735.21
IUPAC Name[2-ethyl-7-methyl-3-[[2-[2-(trifluoromethylsulfonylamino)phenyl]quinolin-6-yl]methyl]imidazo[4,5-b]pyridin-5-yl]methyl 4-phenylbenzoate
SMILESCCc1nc2c(C)cc(COC(=O)c3ccc(-c4ccccc4)cc3)nc2n1Cc1ccc2nc(-c3ccccc3NS(=O)(=O)C(F)(F)F)ccc2c1
InChIInChI=1S/C40H32F3N5O4S/c1-3-36-46-37-25(2)21-31(24-52-39(49)29-16-14-28(15-17-29)27-9-5-4-6-10-27)44-38(37)48(36)23-26-13-19-33-30(22-26)18-20-34(45-33)32-11-7-8-12-35(32)47-53(50,51)40(41,42)43/h4-22,47H,3,23-24H2,1-2H3
InChIKeyDMGOERKJVFBSEW-UHFFFAOYSA-N
XLogP8.85
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.79
LogP ≤ 58.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-ethyl-7-methyl-3-[[2-[2-(trifluoromethylsulfonylamino)phenyl]quinolin-6-yl]methyl]imidazo[4,5-b]pyridin-5-yl]methyl 4-phenylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-7-methyl-3-[[2-[2-(trifluoromethylsulfonylamino)phenyl]quinolin-6-yl]methyl]imidazo[4,5-b]pyridin-5-yl]methyl 4-phenylbenzoate?
The IUPAC name of [2-ethyl-7-methyl-3-[[2-[2-(trifluoromethylsulfonylamino)phenyl]quinolin-6-yl]methyl]imidazo[4,5-b]pyridin-5-yl]methyl 4-phenylbenzoate (CID 139905694) is [2-ethyl-7-methyl-3-[[2-[2-(trifluoromethylsulfonylamino)phenyl]quinolin-6-yl]methyl]imidazo[4,5-b]pyridin-5-yl]methyl 4-phenylbenzoate.
What is the SMILES notation for [2-ethyl-7-methyl-3-[[2-[2-(trifluoromethylsulfonylamino)phenyl]quinolin-6-yl]methyl]imidazo[4,5-b]pyridin-5-yl]methyl 4-phenylbenzoate?
The canonical SMILES for [2-ethyl-7-methyl-3-[[2-[2-(trifluoromethylsulfonylamino)phenyl]quinolin-6-yl]methyl]imidazo[4,5-b]pyridin-5-yl]methyl 4-phenylbenzoate is CCc1nc2c(C)cc(COC(=O)c3ccc(-c4ccccc4)cc3)nc2n1Cc1ccc2nc(-c3ccccc3NS(=O)(=O)C(F)(F)F)ccc2c1.
What is the InChIKey of [2-ethyl-7-methyl-3-[[2-[2-(trifluoromethylsulfonylamino)phenyl]quinolin-6-yl]methyl]imidazo[4,5-b]pyridin-5-yl]methyl 4-phenylbenzoate?
The InChIKey is DMGOERKJVFBSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32F3N5O4S/c1-3-36-46-37-25(2)21-31(24-52-39(49)29-16-14-28(15-17-29)27-9-5-4-6-10-27)44-38(37)48(36)23-26-13-19-33-30(22-26)18-20-34(45-33)32-11-7-8-12-35(32)47-53(50,51)40(41,42)43/h4-22,47H,3,23-24H2,1-2H3.
What are the key properties of [2-ethyl-7-methyl-3-[[2-[2-(trifluoromethylsulfonylamino)phenyl]quinolin-6-yl]methyl]imidazo[4,5-b]pyridin-5-yl]methyl 4-phenylbenzoate?
[2-ethyl-7-methyl-3-[[2-[2-(trifluoromethylsulfonylamino)phenyl]quinolin-6-yl]methyl]imidazo[4,5-b]pyridin-5-yl]methyl 4-phenylbenzoate has a molecular weight of 735.79 g/mol, XLogP of 8.85, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-7-methyl-3-[[2-[2-(trifluoromethylsulfonylamino)phenyl]quinolin-6-yl]methyl]imidazo[4,5-b]pyridin-5-yl]methyl 4-phenylbenzoate is sourced from PubChem (CID 139905694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).