2-[5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid

C25H18F3N3O2S2 — CID 57432068

IUPAC2-[5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid
SMILESCn1c(-c2ccc(C(F)(F)F)cc2)nc2c(CSc3ccc4scc(CC(=O)O)c4c3)ccnc21
InChIInChI=1S/C25H18F3N3O2S2/c1-31-23(14-2-4-17(5-3-14)25(26,27)28)30-22-15(8-9-29-24(22)31)12-34-18-6-7-20-19(11-18)16(13-35-20)10-21(32)33/h2-9,11,13H,10,12H2,1H3,(H,32,33)
InChIKeyUAAUTERFBUQFFL-UHFFFAOYSA-N
MW513.57 g/mol
LogP6.79
Rot. Bonds6

About 2-[5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid

2-[5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid (PubChem CID 57432068) has the molecular formula C25H18F3N3O2S2 and a molecular weight of 513.57 g/mol. Its IUPAC name is 2-[5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid
PubChem CID57432068
Molecular FormulaC25H18F3N3O2S2
Molecular Weight513.57 g/mol
Exact Mass513.08
IUPAC Name2-[5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid
SMILESCn1c(-c2ccc(C(F)(F)F)cc2)nc2c(CSc3ccc4scc(CC(=O)O)c4c3)ccnc21
InChIInChI=1S/C25H18F3N3O2S2/c1-31-23(14-2-4-17(5-3-14)25(26,27)28)30-22-15(8-9-29-24(22)31)12-34-18-6-7-20-19(11-18)16(13-35-20)10-21(32)33/h2-9,11,13H,10,12H2,1H3,(H,32,33)
InChIKeyUAAUTERFBUQFFL-UHFFFAOYSA-N
XLogP6.79
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.57
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-methyl-4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]phenyl]propanoic acid
CID 59732649
7-[(4-ethoxy-3-ethylphenyl)sulfanylmethyl]-3-methyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridine
CID 142923082
2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid
CID 10051171
2-[4-[[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 10411464
2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methylsulfanyl]phenoxy]acetic acid
CID 10225983
2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 88941524
2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]methylsulfanyl]phenoxy]acetic acid
CID 57432011
2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-3-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-one
CID 69437577
2-[5-[1H-imidazo[4,5-b]pyridin-7-yl-[2-methyl-3-(trifluoromethyl)phenyl]methyl]sulfanyl-1-benzothiophen-3-yl]acetic acid
CID 90726712
butane;2-[2-methyl-4-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylsulfanyl]phenoxy]acetic acid
CID 142844394
2-[4-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methylsulfanyl]phenoxy]acetic acid
CID 160590923
4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-2-carboxylic acid
CID 79561374

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid?
The IUPAC name of 2-[5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid (CID 57432068) is 2-[5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid?
The canonical SMILES for 2-[5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid is Cn1c(-c2ccc(C(F)(F)F)cc2)nc2c(CSc3ccc4scc(CC(=O)O)c4c3)ccnc21.
What is the InChIKey of 2-[5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid?
The InChIKey is UAAUTERFBUQFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O2S2/c1-31-23(14-2-4-17(5-3-14)25(26,27)28)30-22-15(8-9-29-24(22)31)12-34-18-6-7-20-19(11-18)16(13-35-20)10-21(32)33/h2-9,11,13H,10,12H2,1H3,(H,32,33).
What are the key properties of 2-[5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid?
2-[5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid has a molecular weight of 513.57 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 57432068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).