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

C17H17BrF3N7 — CID 155792461

IUPAC6-[[5-bromo-6-[3-(trifluoromethyl)pyrrolidin-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)C2)n1
InChIInChI=1S/C17H17BrF3N7/c1-9-12(14(22)28-16(25-9)23-8-24-28)6-11-2-3-13(18)15(26-11)27-5-4-10(7-27)17(19,20)21/h2-3,8,10H,4-7,22H2,1H3
InChIKeyJTOSQXCZKIGNDH-UHFFFAOYSA-N
MW456.27 g/mol
LogP3.15
Rot. Bonds3

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

6-[[5-bromo-6-[3-(trifluoromethyl)pyrrolidin-1-yl]-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 155792461) has the molecular formula C17H17BrF3N7 and a molecular weight of 456.27 g/mol. Its IUPAC name is 6-[[5-bromo-6-[3-(trifluoromethyl)pyrrolidin-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)pyrrolidin-1-yl]-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID155792461
Molecular FormulaC17H17BrF3N7
Molecular Weight456.27 g/mol
Exact Mass455.07
IUPAC Name6-[[5-bromo-6-[3-(trifluoromethyl)pyrrolidin-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)C2)n1
InChIInChI=1S/C17H17BrF3N7/c1-9-12(14(22)28-16(25-9)23-8-24-28)6-11-2-3-13(18)15(26-11)27-5-4-10(7-27)17(19,20)21/h2-3,8,10H,4-7,22H2,1H3
InChIKeyJTOSQXCZKIGNDH-UHFFFAOYSA-N
XLogP3.15
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.27
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-bromo-6-[3-(trifluoromethyl)pyrrolidin-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)pyrrolidin-1-yl]-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 155792461) is 6-[[5-bromo-6-[3-(trifluoromethyl)pyrrolidin-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)pyrrolidin-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)pyrrolidin-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)C2)n1.
What is the InChIKey of 6-[[5-bromo-6-[3-(trifluoromethyl)pyrrolidin-1-yl]-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is JTOSQXCZKIGNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF3N7/c1-9-12(14(22)28-16(25-9)23-8-24-28)6-11-2-3-13(18)15(26-11)27-5-4-10(7-27)17(19,20)21/h2-3,8,10H,4-7,22H2,1H3.
What are the key properties of 6-[[5-bromo-6-[3-(trifluoromethyl)pyrrolidin-1-yl]-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
6-[[5-bromo-6-[3-(trifluoromethyl)pyrrolidin-1-yl]-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 456.27 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-bromo-6-[3-(trifluoromethyl)pyrrolidin-1-yl]-2-pyridinyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 155792461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).