2-[7-methyl-3-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid

C12H12F3N3O2S — CID 79277601

IUPAC2-[7-methyl-3-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
SMILESCc1ccnc2c1nc(SCC(=O)O)n2CCC(F)(F)F
InChIInChI=1S/C12H12F3N3O2S/c1-7-2-4-16-10-9(7)17-11(21-6-8(19)20)18(10)5-3-12(13,14)15/h2,4H,3,5-6H2,1H3,(H,19,20)
InChIKeyKDOZCBMEHRPUHA-UHFFFAOYSA-N
MW319.31 g/mol
LogP2.87
Rot. Bonds5

About 2-[7-methyl-3-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid

2-[7-methyl-3-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid (PubChem CID 79277601) has the molecular formula C12H12F3N3O2S and a molecular weight of 319.31 g/mol. Its IUPAC name is 2-[7-methyl-3-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[7-methyl-3-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
PubChem CID79277601
Molecular FormulaC12H12F3N3O2S
Molecular Weight319.31 g/mol
Exact Mass319.06
IUPAC Name2-[7-methyl-3-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
SMILESCc1ccnc2c1nc(SCC(=O)O)n2CCC(F)(F)F
InChIInChI=1S/C12H12F3N3O2S/c1-7-2-4-16-10-9(7)17-11(21-6-8(19)20)18(10)5-3-12(13,14)15/h2,4H,3,5-6H2,1H3,(H,19,20)
InChIKeyKDOZCBMEHRPUHA-UHFFFAOYSA-N
XLogP2.87
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[3-(dimethylamino)propyl]-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79275685
2-[3-(2-carbamoyloxyethyl)-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 83205623
2-[7-methyl-3-(3-methylbut-2-enyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 106188558
2-[7-methyl-3-(2-prop-2-ynylsulfanylethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 106431636
2-[3-[2-(dimethylamino)-2-oxoethyl]-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79276728
2-[3-(3,3-dimethylbutan-2-yl)-7-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 104828977
2-[7-methyl-3-(2-methylcyclopentyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79277603
2-(2-chloroethyl)-7-methyl-3-(5,5,5-trifluoropentyl)imidazo[4,5-b]pyridine
CID 115521123
2-[3-(4-methoxybutyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79289245
2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid
CID 29063664
2-[5-iodo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 66081543
2-(chloromethyl)-7-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-b]pyridine
CID 79293674

Frequently Asked Questions

What is the IUPAC name of 2-[7-methyl-3-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[7-methyl-3-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid (CID 79277601) is 2-[7-methyl-3-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[7-methyl-3-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[7-methyl-3-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid is Cc1ccnc2c1nc(SCC(=O)O)n2CCC(F)(F)F.
What is the InChIKey of 2-[7-methyl-3-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
The InChIKey is KDOZCBMEHRPUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2S/c1-7-2-4-16-10-9(7)17-11(21-6-8(19)20)18(10)5-3-12(13,14)15/h2,4H,3,5-6H2,1H3,(H,19,20).
What are the key properties of 2-[7-methyl-3-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid?
2-[7-methyl-3-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid has a molecular weight of 319.31 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-methyl-3-(3,3,3-trifluoropropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 79277601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).