8-bromo-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine

C16H17BrF3N7 — CID 72705477

IUPAC8-bromo-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine
SMILESCn1nc(N2CCCC2)nc1CCc1nc2c(Br)cc(C(F)(F)F)cn2n1
InChIInChI=1S/C16H17BrF3N7/c1-25-13(22-15(24-25)26-6-2-3-7-26)5-4-12-21-14-11(17)8-10(16(18,19)20)9-27(14)23-12/h8-9H,2-7H2,1H3
InChIKeyPASVKJCTEIPPLB-UHFFFAOYSA-N
MW444.26 g/mol
LogP3.02
Rot. Bonds4

About 8-bromo-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine

8-bromo-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 72705477) has the molecular formula C16H17BrF3N7 and a molecular weight of 444.26 g/mol. Its IUPAC name is 8-bromo-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name8-bromo-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID72705477
Molecular FormulaC16H17BrF3N7
Molecular Weight444.26 g/mol
Exact Mass443.07
IUPAC Name8-bromo-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine
SMILESCn1nc(N2CCCC2)nc1CCc1nc2c(Br)cc(C(F)(F)F)cn2n1
InChIInChI=1S/C16H17BrF3N7/c1-25-13(22-15(24-25)26-6-2-3-7-26)5-4-12-21-14-11(17)8-10(16(18,19)20)9-27(14)23-12/h8-9H,2-7H2,1H3
InChIKeyPASVKJCTEIPPLB-UHFFFAOYSA-N
XLogP3.02
TPSA64.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.26
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 8-bromo-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine (CID 72705477) is 8-bromo-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 8-bromo-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 8-bromo-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine is Cn1nc(N2CCCC2)nc1CCc1nc2c(Br)cc(C(F)(F)F)cn2n1.
What is the InChIKey of 8-bromo-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is PASVKJCTEIPPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrF3N7/c1-25-13(22-15(24-25)26-6-2-3-7-26)5-4-12-21-14-11(17)8-10(16(18,19)20)9-27(14)23-12/h8-9H,2-7H2,1H3.
What are the key properties of 8-bromo-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine?
8-bromo-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 444.26 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 72705477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).