[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C26H23BrFN3O — CID 148908554

IUPAC[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCCc1cc(C(=O)N2CCc3ccccc3[C@H]2C)cc2cc(-c3ccc(Br)cc3F)nn12
InChIInChI=1S/C26H23BrFN3O/c1-3-20-12-18(26(32)30-11-10-17-6-4-5-7-22(17)16(30)2)13-21-15-25(29-31(20)21)23-9-8-19(27)14-24(23)28/h4-9,12-16H,3,10-11H2,1-2H3/t16-/m1/s1
InChIKeyPIECUXMHZORADF-MRXNPFEDSA-N
MW492.39 g/mol
LogP6.22
Rot. Bonds3

About [2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 148908554) has the molecular formula C26H23BrFN3O and a molecular weight of 492.39 g/mol. Its IUPAC name is [2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID148908554
Molecular FormulaC26H23BrFN3O
Molecular Weight492.39 g/mol
Exact Mass491.10
IUPAC Name[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCCc1cc(C(=O)N2CCc3ccccc3[C@H]2C)cc2cc(-c3ccc(Br)cc3F)nn12
InChIInChI=1S/C26H23BrFN3O/c1-3-20-12-18(26(32)30-11-10-17-6-4-5-7-22(17)16(30)2)13-21-15-25(29-31(20)21)23-9-8-19(27)14-24(23)28/h4-9,12-16H,3,10-11H2,1-2H3/t16-/m1/s1
InChIKeyPIECUXMHZORADF-MRXNPFEDSA-N
XLogP6.22
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.39
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 148908554) is [2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CCc1cc(C(=O)N2CCc3ccccc3[C@H]2C)cc2cc(-c3ccc(Br)cc3F)nn12.
What is the InChIKey of [2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is PIECUXMHZORADF-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H23BrFN3O/c1-3-20-12-18(26(32)30-11-10-17-6-4-5-7-22(17)16(30)2)13-21-15-25(29-31(20)21)23-9-8-19(27)14-24(23)28/h4-9,12-16H,3,10-11H2,1-2H3/t16-/m1/s1.
What are the key properties of [2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 492.39 g/mol, XLogP of 6.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-fluorophenyl)-7-ethylpyrazolo[1,5-a]pyridin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 148908554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).