5-[1-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-3-(trifluoromethyl)pyridin-2-amine

C20H18F3N7 — CID 56941623

IUPAC5-[1-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESNc1ncc(-c2ccc3ncc4nnc(CN5CCCC5)n4c3c2)cc1C(F)(F)F
InChIInChI=1S/C20H18F3N7/c21-20(22,23)14-7-13(9-26-19(14)24)12-3-4-15-16(8-12)30-17(10-25-15)27-28-18(30)11-29-5-1-2-6-29/h3-4,7-10H,1-2,5-6,11H2,(H2,24,26)
InChIKeySJCQEONRFSBZBU-UHFFFAOYSA-N
MW413.41 g/mol
LogP3.54
Rot. Bonds3

About 5-[1-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-3-(trifluoromethyl)pyridin-2-amine

5-[1-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 56941623) has the molecular formula C20H18F3N7 and a molecular weight of 413.41 g/mol. Its IUPAC name is 5-[1-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[1-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-3-(trifluoromethyl)pyridin-2-amine
PubChem CID56941623
Molecular FormulaC20H18F3N7
Molecular Weight413.41 g/mol
Exact Mass413.16
IUPAC Name5-[1-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESNc1ncc(-c2ccc3ncc4nnc(CN5CCCC5)n4c3c2)cc1C(F)(F)F
InChIInChI=1S/C20H18F3N7/c21-20(22,23)14-7-13(9-26-19(14)24)12-3-4-15-16(8-12)30-17(10-25-15)27-28-18(30)11-29-5-1-2-6-29/h3-4,7-10H,1-2,5-6,11H2,(H2,24,26)
InChIKeySJCQEONRFSBZBU-UHFFFAOYSA-N
XLogP3.54
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-[1-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-3-(trifluoromethyl)pyridin-2-amine (CID 56941623) is 5-[1-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-[1-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-[1-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-3-(trifluoromethyl)pyridin-2-amine is Nc1ncc(-c2ccc3ncc4nnc(CN5CCCC5)n4c3c2)cc1C(F)(F)F.
What is the InChIKey of 5-[1-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is SJCQEONRFSBZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7/c21-20(22,23)14-7-13(9-26-19(14)24)12-3-4-15-16(8-12)30-17(10-25-15)27-28-18(30)11-29-5-1-2-6-29/h3-4,7-10H,1-2,5-6,11H2,(H2,24,26).
What are the key properties of 5-[1-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-3-(trifluoromethyl)pyridin-2-amine?
5-[1-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 413.41 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 56941623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).