6-[[5-bromo-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C16H12BrF3N8 — CID 155792463

IUPAC6-[[5-bromo-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1nc2ncnn2c(N)c1Cc1ccc(Br)c(-n2ccc(C(F)(F)F)n2)n1
InChIInChI=1S/C16H12BrF3N8/c1-8-10(13(21)28-15(24-8)22-7-23-28)6-9-2-3-11(17)14(25-9)27-5-4-12(26-27)16(18,19)20/h2-5,7H,6,21H2,1H3
InChIKeyYSERJSXBCKNFFV-UHFFFAOYSA-N
MW453.23 g/mol
LogP2.97
Rot. Bonds3

About 6-[[5-bromo-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

6-[[5-bromo-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 155792463) has the molecular formula C16H12BrF3N8 and a molecular weight of 453.23 g/mol. Its IUPAC name is 6-[[5-bromo-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name6-[[5-bromo-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID155792463
Molecular FormulaC16H12BrF3N8
Molecular Weight453.23 g/mol
Exact Mass452.03
IUPAC Name6-[[5-bromo-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1nc2ncnn2c(N)c1Cc1ccc(Br)c(-n2ccc(C(F)(F)F)n2)n1
InChIInChI=1S/C16H12BrF3N8/c1-8-10(13(21)28-15(24-8)22-7-23-28)6-9-2-3-11(17)14(25-9)27-5-4-12(26-27)16(18,19)20/h2-5,7H,6,21H2,1H3
InChIKeyYSERJSXBCKNFFV-UHFFFAOYSA-N
XLogP2.97
TPSA99.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.23
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-bromo-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 6-[[5-bromo-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 155792463) is 6-[[5-bromo-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 6-[[5-bromo-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 6-[[5-bromo-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1nc2ncnn2c(N)c1Cc1ccc(Br)c(-n2ccc(C(F)(F)F)n2)n1.
What is the InChIKey of 6-[[5-bromo-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is YSERJSXBCKNFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF3N8/c1-8-10(13(21)28-15(24-8)22-7-23-28)6-9-2-3-11(17)14(25-9)27-5-4-12(26-27)16(18,19)20/h2-5,7H,6,21H2,1H3.
What are the key properties of 6-[[5-bromo-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
6-[[5-bromo-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 453.23 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-bromo-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 155792463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).