4-[2-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-1H-imidazol-5-yl]-3-fluoro-5-methylthiophene-2-carboxylic acid

C17H13BrFN3O2S — CID 146190505

IUPAC4-[2-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-1H-imidazol-5-yl]-3-fluoro-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)c(F)c1-c1cnc(C2CCc3cc(Br)cnc32)[nH]1
InChIInChI=1S/C17H13BrFN3O2S/c1-7-12(13(19)15(25-7)17(23)24)11-6-21-16(22-11)10-3-2-8-4-9(18)5-20-14(8)10/h4-6,10H,2-3H2,1H3,(H,21,22)(H,23,24)
InChIKeyICAPGEMOMGQFJJ-UHFFFAOYSA-N
MW422.28 g/mol
LogP4.52
Rot. Bonds3

About 4-[2-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-1H-imidazol-5-yl]-3-fluoro-5-methylthiophene-2-carboxylic acid

4-[2-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-1H-imidazol-5-yl]-3-fluoro-5-methylthiophene-2-carboxylic acid (PubChem CID 146190505) has the molecular formula C17H13BrFN3O2S and a molecular weight of 422.28 g/mol. Its IUPAC name is 4-[2-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-1H-imidazol-5-yl]-3-fluoro-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-1H-imidazol-5-yl]-3-fluoro-5-methylthiophene-2-carboxylic acid
PubChem CID146190505
Molecular FormulaC17H13BrFN3O2S
Molecular Weight422.28 g/mol
Exact Mass420.99
IUPAC Name4-[2-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-1H-imidazol-5-yl]-3-fluoro-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)c(F)c1-c1cnc(C2CCc3cc(Br)cnc32)[nH]1
InChIInChI=1S/C17H13BrFN3O2S/c1-7-12(13(19)15(25-7)17(23)24)11-6-21-16(22-11)10-3-2-8-4-9(18)5-20-14(8)10/h4-6,10H,2-3H2,1H3,(H,21,22)(H,23,24)
InChIKeyICAPGEMOMGQFJJ-UHFFFAOYSA-N
XLogP4.52
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-1H-imidazol-5-yl]-3-fluoro-5-methylthiophene-2-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

methyl 4-[2-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate
CID 122623934
1-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)ethanone
CID 122632624
CID 153424183
CID 153424183
3-bromo-7-chloro-6,7-dihydro-5H-cyclopenta[b]pyridine
CID 67843076
tert-butyl N-[(7R,8S)-3-bromo-7-hydroxy-5,6,7,8-tetrahydroquinolin-8-yl]carbamate
CID 177205812
tert-butyl N-[(7S,8R)-3-bromo-7-hydroxy-5,6,7,8-tetrahydroquinolin-8-yl]carbamate
CID 177204831
2-[[3-bromo-8-(4-fluorophenyl)sulfonyl-5,6,7,8-tetrahydroquinolin-7-yl]amino]ethanol
CID 134442417
1-(5-bromo-3-methyl-2-pyridinyl)pyrrolidine-3-carboxamide
CID 103738540
1-[4-[(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)methyl]piperidin-1-yl]ethanone
CID 91161154
1-[4-(6-bromo-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 142002476
1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 10792548
2-(5-bromo-3-fluoro-2-pyridinyl)-2-cyclopropylacetic acid
CID 175669184

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-1H-imidazol-5-yl]-3-fluoro-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[2-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-1H-imidazol-5-yl]-3-fluoro-5-methylthiophene-2-carboxylic acid (CID 146190505) is 4-[2-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-1H-imidazol-5-yl]-3-fluoro-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[2-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-1H-imidazol-5-yl]-3-fluoro-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[2-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-1H-imidazol-5-yl]-3-fluoro-5-methylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)c(F)c1-c1cnc(C2CCc3cc(Br)cnc32)[nH]1.
What is the InChIKey of 4-[2-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-1H-imidazol-5-yl]-3-fluoro-5-methylthiophene-2-carboxylic acid?
The InChIKey is ICAPGEMOMGQFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFN3O2S/c1-7-12(13(19)15(25-7)17(23)24)11-6-21-16(22-11)10-3-2-8-4-9(18)5-20-14(8)10/h4-6,10H,2-3H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 4-[2-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-1H-imidazol-5-yl]-3-fluoro-5-methylthiophene-2-carboxylic acid?
4-[2-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-1H-imidazol-5-yl]-3-fluoro-5-methylthiophene-2-carboxylic acid has a molecular weight of 422.28 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-1H-imidazol-5-yl]-3-fluoro-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 146190505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).