6-fluoro-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-amine

C16H18F4N8 — CID 72705475

IUPAC6-fluoro-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-amine
SMILESCn1nc(N2CCCC2)nc1CCc1nc2cc(C(F)(F)F)c(F)c(N)n2n1
InChIInChI=1S/C16H18F4N8/c1-26-11(23-15(25-26)27-6-2-3-7-27)5-4-10-22-12-8-9(16(18,19)20)13(17)14(21)28(12)24-10/h8H,2-7,21H2,1H3
InChIKeyNPEOHSXCYULDIX-UHFFFAOYSA-N
MW398.37 g/mol
LogP1.98
Rot. Bonds4

About 6-fluoro-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-amine

6-fluoro-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-amine (PubChem CID 72705475) has the molecular formula C16H18F4N8 and a molecular weight of 398.37 g/mol. Its IUPAC name is 6-fluoro-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-amine.

Molecular Properties

Compound Name6-fluoro-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-amine
PubChem CID72705475
Molecular FormulaC16H18F4N8
Molecular Weight398.37 g/mol
Exact Mass398.16
IUPAC Name6-fluoro-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-amine
SMILESCn1nc(N2CCCC2)nc1CCc1nc2cc(C(F)(F)F)c(F)c(N)n2n1
InChIInChI=1S/C16H18F4N8/c1-26-11(23-15(25-26)27-6-2-3-7-27)5-4-10-22-12-8-9(16(18,19)20)13(17)14(21)28(12)24-10/h8H,2-7,21H2,1H3
InChIKeyNPEOHSXCYULDIX-UHFFFAOYSA-N
XLogP1.98
TPSA90.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-amine?
The IUPAC name of 6-fluoro-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-amine (CID 72705475) is 6-fluoro-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-amine.
What is the SMILES notation for 6-fluoro-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-amine?
The canonical SMILES for 6-fluoro-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-amine is Cn1nc(N2CCCC2)nc1CCc1nc2cc(C(F)(F)F)c(F)c(N)n2n1.
What is the InChIKey of 6-fluoro-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-amine?
The InChIKey is NPEOHSXCYULDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F4N8/c1-26-11(23-15(25-26)27-6-2-3-7-27)5-4-10-22-12-8-9(16(18,19)20)13(17)14(21)28(12)24-10/h8H,2-7,21H2,1H3.
What are the key properties of 6-fluoro-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-amine?
6-fluoro-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-amine has a molecular weight of 398.37 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-amine is sourced from PubChem (CID 72705475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).