3-[6-bromo-7-methyl-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline

C22H16BrF3N8 — CID 91197223

IUPAC3-[6-bromo-7-methyl-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
SMILESCc1c(Br)c(N2CCn3nc(C(F)(F)F)nc3C2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C22H16BrF3N8/c1-12-18(23)20(32-6-7-33-17(11-32)29-21(31-33)22(24,25)26)30-19-15(10-28-34(12)19)14-8-13-4-2-3-5-16(13)27-9-14/h2-5,8-10H,6-7,11H2,1H3
InChIKeyZRPDGBTXCCHDKB-UHFFFAOYSA-N
MW529.32 g/mol
LogP4.65
Rot. Bonds2

About 3-[6-bromo-7-methyl-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline

3-[6-bromo-7-methyl-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline (PubChem CID 91197223) has the molecular formula C22H16BrF3N8 and a molecular weight of 529.32 g/mol. Its IUPAC name is 3-[6-bromo-7-methyl-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline.

Molecular Properties

Compound Name3-[6-bromo-7-methyl-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
PubChem CID91197223
Molecular FormulaC22H16BrF3N8
Molecular Weight529.32 g/mol
Exact Mass528.06
IUPAC Name3-[6-bromo-7-methyl-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
SMILESCc1c(Br)c(N2CCn3nc(C(F)(F)F)nc3C2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C22H16BrF3N8/c1-12-18(23)20(32-6-7-33-17(11-32)29-21(31-33)22(24,25)26)30-19-15(10-28-34(12)19)14-8-13-4-2-3-5-16(13)27-9-14/h2-5,8-10H,6-7,11H2,1H3
InChIKeyZRPDGBTXCCHDKB-UHFFFAOYSA-N
XLogP4.65
TPSA77.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.32
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[6-bromo-7-methyl-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline with MolForge

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Related Compounds

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Pf-05180999
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6-(Difluoro(6-(1-methyl-1H-pyrazol-4-yl)-1,2,4-triazolo(4,3-b)pyridazin-3-yl)methyl)quinoline
CID 46911863
PF-04254644
CID 24871823
Ldn-212854
CID 60182388
4-(6-(4-(1-Piperazinyl)phenyl)pyrazolo(1,5-a)pyrimidin-3-yl)quinoline
CID 25195294
1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo(3,4-d)pyrimidin-4-amine
CID 24905152
6-((6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl)methyl)quinoline
CID 44206063
4-[6-[4-(4-Methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 60182364
(R)-2-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinoline
CID 11538251
(R)-2-([1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinoline
CID 11581252
6-[[5-(1-Methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline
CID 24851730

Frequently Asked Questions

What is the IUPAC name of 3-[6-bromo-7-methyl-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
The IUPAC name of 3-[6-bromo-7-methyl-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline (CID 91197223) is 3-[6-bromo-7-methyl-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline.
What is the SMILES notation for 3-[6-bromo-7-methyl-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
The canonical SMILES for 3-[6-bromo-7-methyl-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline is Cc1c(Br)c(N2CCn3nc(C(F)(F)F)nc3C2)nc2c(-c3cnc4ccccc4c3)cnn12.
What is the InChIKey of 3-[6-bromo-7-methyl-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
The InChIKey is ZRPDGBTXCCHDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrF3N8/c1-12-18(23)20(32-6-7-33-17(11-32)29-21(31-33)22(24,25)26)30-19-15(10-28-34(12)19)14-8-13-4-2-3-5-16(13)27-9-14/h2-5,8-10H,6-7,11H2,1H3.
What are the key properties of 3-[6-bromo-7-methyl-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
3-[6-bromo-7-methyl-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline has a molecular weight of 529.32 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-bromo-7-methyl-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline is sourced from PubChem (CID 91197223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).