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

C25H22F3N3O2S — CID 59732649

IUPAC3-[2-methyl-4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]phenyl]propanoic acid
SMILESCc1cc(SCc2ccnc3c2nc(-c2ccc(C(F)(F)F)cc2)n3C)ccc1CCC(=O)O
InChIInChI=1S/C25H22F3N3O2S/c1-15-13-20(9-5-16(15)6-10-21(32)33)34-14-18-11-12-29-24-22(18)30-23(31(24)2)17-3-7-19(8-4-17)25(26,27)28/h3-5,7-9,11-13H,6,10,14H2,1-2H3,(H,32,33)
InChIKeyJURSZAUJZSPPMS-UHFFFAOYSA-N
MW485.53 g/mol
LogP6.27
Rot. Bonds7

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

3-[2-methyl-4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]phenyl]propanoic acid (PubChem CID 59732649) has the molecular formula C25H22F3N3O2S and a molecular weight of 485.53 g/mol. Its IUPAC name is 3-[2-methyl-4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]phenyl]propanoic acid
PubChem CID59732649
Molecular FormulaC25H22F3N3O2S
Molecular Weight485.53 g/mol
Exact Mass485.14
IUPAC Name3-[2-methyl-4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]phenyl]propanoic acid
SMILESCc1cc(SCc2ccnc3c2nc(-c2ccc(C(F)(F)F)cc2)n3C)ccc1CCC(=O)O
InChIInChI=1S/C25H22F3N3O2S/c1-15-13-20(9-5-16(15)6-10-21(32)33)34-14-18-11-12-29-24-22(18)30-23(31(24)2)17-3-7-19(8-4-17)25(26,27)28/h3-5,7-9,11-13H,6,10,14H2,1-2H3,(H,32,33)
InChIKeyJURSZAUJZSPPMS-UHFFFAOYSA-N
XLogP6.27
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.53
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid
CID 57432068
7-[(4-ethoxy-3-ethylphenyl)sulfanylmethyl]-3-methyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridine
CID 142923082
3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-7-yl]methylsulfanyl]phenyl]propanoic acid
CID 11317373
2-[4-[[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 10411464
2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 88941524
2-[2-ethyl-4-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]phenoxy]acetic acid
CID 10051171
3-[2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]phenyl]propanoic acid
CID 10028897
butane;2-[2-methyl-4-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylsulfanyl]phenoxy]acetic acid
CID 142844394
2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methylsulfanyl]phenoxy]acetic acid
CID 10225983
2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]methylsulfanyl]phenoxy]acetic acid
CID 57432011
3-[4-[1-[3-(2-hydroxyethyl)-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethylsulfanyl]-2-methylphenyl]propanoic acid
CID 10255194
2,2-dimethyl-3-[2-methyl-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenyl]propanoic acid
CID 69255325

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-methyl-4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]phenyl]propanoic acid (CID 59732649) is 3-[2-methyl-4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-methyl-4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]phenyl]propanoic acid is Cc1cc(SCc2ccnc3c2nc(-c2ccc(C(F)(F)F)cc2)n3C)ccc1CCC(=O)O.
What is the InChIKey of 3-[2-methyl-4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]phenyl]propanoic acid?
The InChIKey is JURSZAUJZSPPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O2S/c1-15-13-20(9-5-16(15)6-10-21(32)33)34-14-18-11-12-29-24-22(18)30-23(31(24)2)17-3-7-19(8-4-17)25(26,27)28/h3-5,7-9,11-13H,6,10,14H2,1-2H3,(H,32,33).
What are the key properties of 3-[2-methyl-4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]phenyl]propanoic acid?
3-[2-methyl-4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]phenyl]propanoic acid has a molecular weight of 485.53 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]phenyl]propanoic acid is sourced from PubChem (CID 59732649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).