(6-bromopyrazolo[1,5-a]pyridin-2-yl)-[7-(2-fluoro-3-pyridinyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C23H18BrFN4O — CID 68798882

IUPAC(6-bromopyrazolo[1,5-a]pyridin-2-yl)-[7-(2-fluoro-3-pyridinyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCC1c2cc(-c3cccnc3F)ccc2CCN1C(=O)c1cc2ccc(Br)cn2n1
InChIInChI=1S/C23H18BrFN4O/c1-14-20-11-16(19-3-2-9-26-22(19)25)5-4-15(20)8-10-28(14)23(30)21-12-18-7-6-17(24)13-29(18)27-21/h2-7,9,11-14H,8,10H2,1H3
InChIKeyZIWVBRDVKXRUBT-UHFFFAOYSA-N
MW465.33 g/mol
LogP5.06
Rot. Bonds2

About (6-bromopyrazolo[1,5-a]pyridin-2-yl)-[7-(2-fluoro-3-pyridinyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(6-bromopyrazolo[1,5-a]pyridin-2-yl)-[7-(2-fluoro-3-pyridinyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 68798882) has the molecular formula C23H18BrFN4O and a molecular weight of 465.33 g/mol. Its IUPAC name is (6-bromopyrazolo[1,5-a]pyridin-2-yl)-[7-(2-fluoro-3-pyridinyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(6-bromopyrazolo[1,5-a]pyridin-2-yl)-[7-(2-fluoro-3-pyridinyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID68798882
Molecular FormulaC23H18BrFN4O
Molecular Weight465.33 g/mol
Exact Mass464.06
IUPAC Name(6-bromopyrazolo[1,5-a]pyridin-2-yl)-[7-(2-fluoro-3-pyridinyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCC1c2cc(-c3cccnc3F)ccc2CCN1C(=O)c1cc2ccc(Br)cn2n1
InChIInChI=1S/C23H18BrFN4O/c1-14-20-11-16(19-3-2-9-26-22(19)25)5-4-15(20)8-10-28(14)23(30)21-12-18-7-6-17(24)13-29(18)27-21/h2-7,9,11-14H,8,10H2,1H3
InChIKeyZIWVBRDVKXRUBT-UHFFFAOYSA-N
XLogP5.06
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.33
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-bromopyrazolo[1,5-a]pyridin-2-yl)-[7-(2-fluoro-3-pyridinyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (6-bromopyrazolo[1,5-a]pyridin-2-yl)-[7-(2-fluoro-3-pyridinyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 68798882) is (6-bromopyrazolo[1,5-a]pyridin-2-yl)-[7-(2-fluoro-3-pyridinyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (6-bromopyrazolo[1,5-a]pyridin-2-yl)-[7-(2-fluoro-3-pyridinyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (6-bromopyrazolo[1,5-a]pyridin-2-yl)-[7-(2-fluoro-3-pyridinyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CC1c2cc(-c3cccnc3F)ccc2CCN1C(=O)c1cc2ccc(Br)cn2n1.
What is the InChIKey of (6-bromopyrazolo[1,5-a]pyridin-2-yl)-[7-(2-fluoro-3-pyridinyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is ZIWVBRDVKXRUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrFN4O/c1-14-20-11-16(19-3-2-9-26-22(19)25)5-4-15(20)8-10-28(14)23(30)21-12-18-7-6-17(24)13-29(18)27-21/h2-7,9,11-14H,8,10H2,1H3.
What are the key properties of (6-bromopyrazolo[1,5-a]pyridin-2-yl)-[7-(2-fluoro-3-pyridinyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(6-bromopyrazolo[1,5-a]pyridin-2-yl)-[7-(2-fluoro-3-pyridinyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 465.33 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromopyrazolo[1,5-a]pyridin-2-yl)-[7-(2-fluoro-3-pyridinyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 68798882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).