2-(furan-2-yl)-5-N-[[(2R)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

C20H19F3N8O — CID 11270718

IUPAC2-(furan-2-yl)-5-N-[[(2R)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESNc1nc(NC[C@H]2CCCN2Cc2cc(F)c(F)cc2F)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C20H19F3N8O/c21-13-8-15(23)14(22)7-11(13)10-30-5-1-3-12(30)9-25-19-27-18(24)31-20(28-19)26-17(29-31)16-4-2-6-32-16/h2,4,6-8,12H,1,3,5,9-10H2,(H3,24,25,26,27,28,29)/t12-/m1/s1
InChIKeyJLEKGSPJUIXPIU-GFCCVEGCSA-N
MW444.42 g/mol
LogP2.86
Rot. Bonds6

About 2-(furan-2-yl)-5-N-[[(2R)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

2-(furan-2-yl)-5-N-[[(2R)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (PubChem CID 11270718) has the molecular formula C20H19F3N8O and a molecular weight of 444.42 g/mol. Its IUPAC name is 2-(furan-2-yl)-5-N-[[(2R)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.

Molecular Properties

Compound Name2-(furan-2-yl)-5-N-[[(2R)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
PubChem CID11270718
Molecular FormulaC20H19F3N8O
Molecular Weight444.42 g/mol
Exact Mass444.16
IUPAC Name2-(furan-2-yl)-5-N-[[(2R)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESNc1nc(NC[C@H]2CCCN2Cc2cc(F)c(F)cc2F)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C20H19F3N8O/c21-13-8-15(23)14(22)7-11(13)10-30-5-1-3-12(30)9-25-19-27-18(24)31-20(28-19)26-17(29-31)16-4-2-6-32-16/h2,4,6-8,12H,1,3,5,9-10H2,(H3,24,25,26,27,28,29)/t12-/m1/s1
InChIKeyJLEKGSPJUIXPIU-GFCCVEGCSA-N
XLogP2.86
TPSA110.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-5-N-[[(2R)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The IUPAC name of 2-(furan-2-yl)-5-N-[[(2R)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (CID 11270718) is 2-(furan-2-yl)-5-N-[[(2R)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.
What is the SMILES notation for 2-(furan-2-yl)-5-N-[[(2R)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The canonical SMILES for 2-(furan-2-yl)-5-N-[[(2R)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is Nc1nc(NC[C@H]2CCCN2Cc2cc(F)c(F)cc2F)nc2nc(-c3ccco3)nn12.
What is the InChIKey of 2-(furan-2-yl)-5-N-[[(2R)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The InChIKey is JLEKGSPJUIXPIU-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H19F3N8O/c21-13-8-15(23)14(22)7-11(13)10-30-5-1-3-12(30)9-25-19-27-18(24)31-20(28-19)26-17(29-31)16-4-2-6-32-16/h2,4,6-8,12H,1,3,5,9-10H2,(H3,24,25,26,27,28,29)/t12-/m1/s1.
What are the key properties of 2-(furan-2-yl)-5-N-[[(2R)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
2-(furan-2-yl)-5-N-[[(2R)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine has a molecular weight of 444.42 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-5-N-[[(2R)-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-2-yl]methyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is sourced from PubChem (CID 11270718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).