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

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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).