[6-(5-bromo-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2-fluorophenyl)-5-methoxypyrazol-3-yl]methanone

C25H20BrFN4O2 — CID 171698327

IUPAC[6-(5-bromo-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2-fluorophenyl)-5-methoxypyrazol-3-yl]methanone
SMILESCOc1cc(C(=O)N2CCc3cc(-c4cncc(Br)c4)ccc3C2)nn1-c1ccccc1F
InChIInChI=1S/C25H20BrFN4O2/c1-33-24-12-22(29-31(24)23-5-3-2-4-21(23)27)25(32)30-9-8-17-10-16(6-7-18(17)15-30)19-11-20(26)14-28-13-19/h2-7,10-14H,8-9,15H2,1H3
InChIKeyNZBQCLLLMSOMNH-UHFFFAOYSA-N
MW507.36 g/mol
LogP5.04
Rot. Bonds4

About [6-(5-bromo-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2-fluorophenyl)-5-methoxypyrazol-3-yl]methanone

[6-(5-bromo-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2-fluorophenyl)-5-methoxypyrazol-3-yl]methanone (PubChem CID 171698327) has the molecular formula C25H20BrFN4O2 and a molecular weight of 507.36 g/mol. Its IUPAC name is [6-(5-bromo-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2-fluorophenyl)-5-methoxypyrazol-3-yl]methanone.

Molecular Properties

Compound Name[6-(5-bromo-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2-fluorophenyl)-5-methoxypyrazol-3-yl]methanone
PubChem CID171698327
Molecular FormulaC25H20BrFN4O2
Molecular Weight507.36 g/mol
Exact Mass506.08
IUPAC Name[6-(5-bromo-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2-fluorophenyl)-5-methoxypyrazol-3-yl]methanone
SMILESCOc1cc(C(=O)N2CCc3cc(-c4cncc(Br)c4)ccc3C2)nn1-c1ccccc1F
InChIInChI=1S/C25H20BrFN4O2/c1-33-24-12-22(29-31(24)23-5-3-2-4-21(23)27)25(32)30-9-8-17-10-16(6-7-18(17)15-30)19-11-20(26)14-28-13-19/h2-7,10-14H,8-9,15H2,1H3
InChIKeyNZBQCLLLMSOMNH-UHFFFAOYSA-N
XLogP5.04
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.36
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone
CID 39033571
(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(7-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 24810686
tert-butyl 6-(3-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155426356
(6-bromopyrazolo[1,5-a]pyridin-2-yl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 68801630
2-benzyl-6-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridazin-3-one
CID 121067048
2-(2-fluorophenyl)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110726106
[4-(2-fluorophenyl)piperazin-1-yl]-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]methanone
CID 110373209
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(2-fluorophenyl)methyl]triazol-4-yl]methanone
CID 25367921
[5-amino-1-(2-fluorophenyl)pyrazol-3-yl]-(azepan-1-yl)methanone
CID 82188870
1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(2-fluorophenyl)-N,5-dimethylpyrazole-3-carboxamide
CID 44570079
(6-bromopyrazolo[1,5-a]pyridin-2-yl)-(6-hydroxy-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 68798702
(4R)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-fluorophenyl)pyrrolidin-2-one
CID 38409779

Frequently Asked Questions

What is the IUPAC name of [6-(5-bromo-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2-fluorophenyl)-5-methoxypyrazol-3-yl]methanone?
The IUPAC name of [6-(5-bromo-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2-fluorophenyl)-5-methoxypyrazol-3-yl]methanone (CID 171698327) is [6-(5-bromo-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2-fluorophenyl)-5-methoxypyrazol-3-yl]methanone.
What is the SMILES notation for [6-(5-bromo-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2-fluorophenyl)-5-methoxypyrazol-3-yl]methanone?
The canonical SMILES for [6-(5-bromo-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2-fluorophenyl)-5-methoxypyrazol-3-yl]methanone is COc1cc(C(=O)N2CCc3cc(-c4cncc(Br)c4)ccc3C2)nn1-c1ccccc1F.
What is the InChIKey of [6-(5-bromo-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2-fluorophenyl)-5-methoxypyrazol-3-yl]methanone?
The InChIKey is NZBQCLLLMSOMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrFN4O2/c1-33-24-12-22(29-31(24)23-5-3-2-4-21(23)27)25(32)30-9-8-17-10-16(6-7-18(17)15-30)19-11-20(26)14-28-13-19/h2-7,10-14H,8-9,15H2,1H3.
What are the key properties of [6-(5-bromo-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2-fluorophenyl)-5-methoxypyrazol-3-yl]methanone?
[6-(5-bromo-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2-fluorophenyl)-5-methoxypyrazol-3-yl]methanone has a molecular weight of 507.36 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-bromo-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2-fluorophenyl)-5-methoxypyrazol-3-yl]methanone is sourced from PubChem (CID 171698327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).