2-[2-[5-(3-ethyl-1-methyl-2H-quinolin-6-yl)-1,3,4-thiadiazol-2-yl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C39H42FN5O4S — CID 123843844

IUPAC2-[2-[5-(3-ethyl-1-methyl-2H-quinolin-6-yl)-1,3,4-thiadiazol-2-yl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCC1=Cc2cc(-c3nnc(-c4cc5c(-c6cc(F)c7c(c6C)CCCO7)c(C(OC(C)(C)C)C(=O)O)c(C)nc5n4C)s3)ccc2N(C)C1
InChIInChI=1S/C39H42FN5O4S/c1-9-22-15-24-16-23(12-13-29(24)44(7)19-22)36-42-43-37(50-36)30-18-27-32(26-17-28(40)33-25(20(26)2)11-10-14-48-33)31(21(3)41-35(27)45(30)8)34(38(46)47)49-39(4,5)6/h12-13,15-18,34H,9-11,14,19H2,1-8H3,(H,46,47)
InChIKeyDUFMOKDAQYETET-UHFFFAOYSA-N
MW695.86 g/mol
LogP8.69
Rot. Bonds7

About 2-[2-[5-(3-ethyl-1-methyl-2H-quinolin-6-yl)-1,3,4-thiadiazol-2-yl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[2-[5-(3-ethyl-1-methyl-2H-quinolin-6-yl)-1,3,4-thiadiazol-2-yl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123843844) has the molecular formula C39H42FN5O4S and a molecular weight of 695.86 g/mol. Its IUPAC name is 2-[2-[5-(3-ethyl-1-methyl-2H-quinolin-6-yl)-1,3,4-thiadiazol-2-yl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[2-[5-(3-ethyl-1-methyl-2H-quinolin-6-yl)-1,3,4-thiadiazol-2-yl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID123843844
Molecular FormulaC39H42FN5O4S
Molecular Weight695.86 g/mol
Exact Mass695.29
IUPAC Name2-[2-[5-(3-ethyl-1-methyl-2H-quinolin-6-yl)-1,3,4-thiadiazol-2-yl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCC1=Cc2cc(-c3nnc(-c4cc5c(-c6cc(F)c7c(c6C)CCCO7)c(C(OC(C)(C)C)C(=O)O)c(C)nc5n4C)s3)ccc2N(C)C1
InChIInChI=1S/C39H42FN5O4S/c1-9-22-15-24-16-23(12-13-29(24)44(7)19-22)36-42-43-37(50-36)30-18-27-32(26-17-28(40)33-25(20(26)2)11-10-14-48-33)31(21(3)41-35(27)45(30)8)34(38(46)47)49-39(4,5)6/h12-13,15-18,34H,9-11,14,19H2,1-8H3,(H,46,47)
InChIKeyDUFMOKDAQYETET-UHFFFAOYSA-N
XLogP8.69
TPSA102.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.86
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[2-[5-(3-ethyl-1-methyl-2H-quinolin-6-yl)-1,3,4-thiadiazol-2-yl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid 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-[2-[5-(3-ethyl-1-methyl-2H-quinolin-6-yl)-1,3,4-thiadiazol-2-yl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[2-[5-(3-ethyl-1-methyl-2H-quinolin-6-yl)-1,3,4-thiadiazol-2-yl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123843844) is 2-[2-[5-(3-ethyl-1-methyl-2H-quinolin-6-yl)-1,3,4-thiadiazol-2-yl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[2-[5-(3-ethyl-1-methyl-2H-quinolin-6-yl)-1,3,4-thiadiazol-2-yl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[2-[5-(3-ethyl-1-methyl-2H-quinolin-6-yl)-1,3,4-thiadiazol-2-yl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CCC1=Cc2cc(-c3nnc(-c4cc5c(-c6cc(F)c7c(c6C)CCCO7)c(C(OC(C)(C)C)C(=O)O)c(C)nc5n4C)s3)ccc2N(C)C1.
What is the InChIKey of 2-[2-[5-(3-ethyl-1-methyl-2H-quinolin-6-yl)-1,3,4-thiadiazol-2-yl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is DUFMOKDAQYETET-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42FN5O4S/c1-9-22-15-24-16-23(12-13-29(24)44(7)19-22)36-42-43-37(50-36)30-18-27-32(26-17-28(40)33-25(20(26)2)11-10-14-48-33)31(21(3)41-35(27)45(30)8)34(38(46)47)49-39(4,5)6/h12-13,15-18,34H,9-11,14,19H2,1-8H3,(H,46,47).
What are the key properties of 2-[2-[5-(3-ethyl-1-methyl-2H-quinolin-6-yl)-1,3,4-thiadiazol-2-yl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[2-[5-(3-ethyl-1-methyl-2H-quinolin-6-yl)-1,3,4-thiadiazol-2-yl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 695.86 g/mol, XLogP of 8.69, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(3-ethyl-1-methyl-2H-quinolin-6-yl)-1,3,4-thiadiazol-2-yl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123843844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).