5-N-[[1-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

C21H19ClF4N8O — CID 69433681

IUPAC5-N-[[1-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESNc1nc(NCC2CCCN2Cc2c(C(F)(F)F)ccc(Cl)c2F)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C21H19ClF4N8O/c22-14-6-5-13(21(24,25)26)12(16(14)23)10-33-7-1-3-11(33)9-28-19-30-18(27)34-20(31-19)29-17(32-34)15-4-2-8-35-15/h2,4-6,8,11H,1,3,7,9-10H2,(H3,27,28,29,30,31,32)
InChIKeySSQZOVQSQZHOQS-UHFFFAOYSA-N
MW510.88 g/mol
LogP4.25
Rot. Bonds6

About 5-N-[[1-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

5-N-[[1-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (PubChem CID 69433681) has the molecular formula C21H19ClF4N8O and a molecular weight of 510.88 g/mol. Its IUPAC name is 5-N-[[1-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.

Molecular Properties

Compound Name5-N-[[1-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
PubChem CID69433681
Molecular FormulaC21H19ClF4N8O
Molecular Weight510.88 g/mol
Exact Mass510.13
IUPAC Name5-N-[[1-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESNc1nc(NCC2CCCN2Cc2c(C(F)(F)F)ccc(Cl)c2F)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C21H19ClF4N8O/c22-14-6-5-13(21(24,25)26)12(16(14)23)10-33-7-1-3-11(33)9-28-19-30-18(27)34-20(31-19)29-17(32-34)15-4-2-8-35-15/h2,4-6,8,11H,1,3,7,9-10H2,(H3,27,28,29,30,31,32)
InChIKeySSQZOVQSQZHOQS-UHFFFAOYSA-N
XLogP4.25
TPSA110.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.88
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-N-[[1-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-N-[[1-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The IUPAC name of 5-N-[[1-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (CID 69433681) is 5-N-[[1-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.
What is the SMILES notation for 5-N-[[1-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The canonical SMILES for 5-N-[[1-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is Nc1nc(NCC2CCCN2Cc2c(C(F)(F)F)ccc(Cl)c2F)nc2nc(-c3ccco3)nn12.
What is the InChIKey of 5-N-[[1-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The InChIKey is SSQZOVQSQZHOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF4N8O/c22-14-6-5-13(21(24,25)26)12(16(14)23)10-33-7-1-3-11(33)9-28-19-30-18(27)34-20(31-19)29-17(32-34)15-4-2-8-35-15/h2,4-6,8,11H,1,3,7,9-10H2,(H3,27,28,29,30,31,32).
What are the key properties of 5-N-[[1-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
5-N-[[1-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine has a molecular weight of 510.88 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[[1-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is sourced from PubChem (CID 69433681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).