methyl 4-[2-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate

C17H13BrFN3O2S — CID 122623934

IUPACmethyl 4-[2-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate
SMILESCOC(=O)c1scc(-c2cnc(C3CCc4cc(Br)cnc43)[nH]2)c1F
InChIInChI=1S/C17H13BrFN3O2S/c1-24-17(23)15-13(19)11(7-25-15)12-6-21-16(22-12)10-3-2-8-4-9(18)5-20-14(8)10/h4-7,10H,2-3H2,1H3,(H,21,22)
InChIKeyAVPMIOZZUWBOFJ-UHFFFAOYSA-N
MW422.28 g/mol
LogP4.30
Rot. Bonds3

About methyl 4-[2-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate

methyl 4-[2-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate (PubChem CID 122623934) has the molecular formula C17H13BrFN3O2S and a molecular weight of 422.28 g/mol. Its IUPAC name is methyl 4-[2-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate
PubChem CID122623934
Molecular FormulaC17H13BrFN3O2S
Molecular Weight422.28 g/mol
Exact Mass420.99
IUPAC Namemethyl 4-[2-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate
SMILESCOC(=O)c1scc(-c2cnc(C3CCc4cc(Br)cnc43)[nH]2)c1F
InChIInChI=1S/C17H13BrFN3O2S/c1-24-17(23)15-13(19)11(7-25-15)12-6-21-16(22-12)10-3-2-8-4-9(18)5-20-14(8)10/h4-7,10H,2-3H2,1H3,(H,21,22)
InChIKeyAVPMIOZZUWBOFJ-UHFFFAOYSA-N
XLogP4.30
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate with MolForge

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Related Compounds

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
1-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)ethanone
CID 122632624
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
CID 153424183
CID 153424183
3-bromo-7-chloro-6,7-dihydro-5H-cyclopenta[b]pyridine
CID 67843076
methyl 5-(5-chloro-2-fluorophenyl)-1H-imidazole-2-carboxylate
CID 116880373
4-[2-[3-(2-amino-5-chlorophenyl)-7-hydroxy-1-methoxy-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylic acid
CID 122632604
methyl N-[1-[2-[5-(6-bromothieno[3,2-b]thiophen-3-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 77253301
methyl 4-[2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate
CID 130260788
methyl 5-bromo-3-(cyclopropylamino)pyridine-2-carboxylate
CID 176578760
5-bromo-2-cyclopropyl-N-(4-methoxy-1H-pyrazol-5-yl)pyridine-3-carboxamide
CID 138023894

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate?
The IUPAC name of methyl 4-[2-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate (CID 122623934) is methyl 4-[2-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[2-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate?
The canonical SMILES for methyl 4-[2-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate is COC(=O)c1scc(-c2cnc(C3CCc4cc(Br)cnc43)[nH]2)c1F.
What is the InChIKey of methyl 4-[2-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate?
The InChIKey is AVPMIOZZUWBOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFN3O2S/c1-24-17(23)15-13(19)11(7-25-15)12-6-21-16(22-12)10-3-2-8-4-9(18)5-20-14(8)10/h4-7,10H,2-3H2,1H3,(H,21,22).
What are the key properties of methyl 4-[2-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate?
methyl 4-[2-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate has a molecular weight of 422.28 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-bromo-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-1H-imidazol-5-yl]-3-fluorothiophene-2-carboxylate is sourced from PubChem (CID 122623934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).