(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[3-(6-fluoro-3-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C17H12BrFN8O — CID 66846634

IUPAC(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[3-(6-fluoro-3-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESO=C(c1cc2ncc(Br)cn2n1)N1CCn2c(nnc2-c2ccc(F)nc2)C1
InChIInChI=1S/C17H12BrFN8O/c18-11-7-21-14-5-12(24-27(14)8-11)17(28)25-3-4-26-15(9-25)22-23-16(26)10-1-2-13(19)20-6-10/h1-2,5-8H,3-4,9H2
InChIKeyHQXHCVOUKCUMBF-UHFFFAOYSA-N
MW443.24 g/mol
LogP1.94
Rot. Bonds2

About (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[3-(6-fluoro-3-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[3-(6-fluoro-3-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 66846634) has the molecular formula C17H12BrFN8O and a molecular weight of 443.24 g/mol. Its IUPAC name is (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[3-(6-fluoro-3-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[3-(6-fluoro-3-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID66846634
Molecular FormulaC17H12BrFN8O
Molecular Weight443.24 g/mol
Exact Mass442.03
IUPAC Name(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[3-(6-fluoro-3-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESO=C(c1cc2ncc(Br)cn2n1)N1CCn2c(nnc2-c2ccc(F)nc2)C1
InChIInChI=1S/C17H12BrFN8O/c18-11-7-21-14-5-12(24-27(14)8-11)17(28)25-3-4-26-15(9-25)22-23-16(26)10-1-2-13(19)20-6-10/h1-2,5-8H,3-4,9H2
InChIKeyHQXHCVOUKCUMBF-UHFFFAOYSA-N
XLogP1.94
TPSA94.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.24
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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]pyrimidin-2-yl)-[3-(6-fluoro-3-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[3-(6-fluoro-3-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 66846634) is (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[3-(6-fluoro-3-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[3-(6-fluoro-3-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[3-(6-fluoro-3-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is O=C(c1cc2ncc(Br)cn2n1)N1CCn2c(nnc2-c2ccc(F)nc2)C1.
What is the InChIKey of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[3-(6-fluoro-3-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is HQXHCVOUKCUMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFN8O/c18-11-7-21-14-5-12(24-27(14)8-11)17(28)25-3-4-26-15(9-25)22-23-16(26)10-1-2-13(19)20-6-10/h1-2,5-8H,3-4,9H2.
What are the key properties of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[3-(6-fluoro-3-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[3-(6-fluoro-3-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 443.24 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[3-(6-fluoro-3-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 66846634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).