7-methoxy-N-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine

C21H14F3N7O — CID 45487864

IUPAC7-methoxy-N-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine
SMILESCOc1cnc2c(NCc3nnc4ccc(-c5cc(F)c(F)c(F)c5)nn34)ccnc2c1
InChIInChI=1S/C21H14F3N7O/c1-32-12-8-17-21(27-9-12)16(4-5-25-17)26-10-19-29-28-18-3-2-15(30-31(18)19)11-6-13(22)20(24)14(23)7-11/h2-9H,10H2,1H3,(H,25,26)
InChIKeyGTZBFNQZVAGCGW-UHFFFAOYSA-N
MW437.39 g/mol
LogP3.77
Rot. Bonds5

About 7-methoxy-N-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine

7-methoxy-N-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine (PubChem CID 45487864) has the molecular formula C21H14F3N7O and a molecular weight of 437.39 g/mol. Its IUPAC name is 7-methoxy-N-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine.

Molecular Properties

Compound Name7-methoxy-N-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine
PubChem CID45487864
Molecular FormulaC21H14F3N7O
Molecular Weight437.39 g/mol
Exact Mass437.12
IUPAC Name7-methoxy-N-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine
SMILESCOc1cnc2c(NCc3nnc4ccc(-c5cc(F)c(F)c(F)c5)nn34)ccnc2c1
InChIInChI=1S/C21H14F3N7O/c1-32-12-8-17-21(27-9-12)16(4-5-25-17)26-10-19-29-28-18-3-2-15(30-31(18)19)11-6-13(22)20(24)14(23)7-11/h2-9H,10H2,1H3,(H,25,26)
InChIKeyGTZBFNQZVAGCGW-UHFFFAOYSA-N
XLogP3.77
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-N-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine?
The IUPAC name of 7-methoxy-N-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine (CID 45487864) is 7-methoxy-N-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine.
What is the SMILES notation for 7-methoxy-N-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine?
The canonical SMILES for 7-methoxy-N-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine is COc1cnc2c(NCc3nnc4ccc(-c5cc(F)c(F)c(F)c5)nn34)ccnc2c1.
What is the InChIKey of 7-methoxy-N-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine?
The InChIKey is GTZBFNQZVAGCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N7O/c1-32-12-8-17-21(27-9-12)16(4-5-25-17)26-10-19-29-28-18-3-2-15(30-31(18)19)11-6-13(22)20(24)14(23)7-11/h2-9H,10H2,1H3,(H,25,26).
What are the key properties of 7-methoxy-N-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine?
7-methoxy-N-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine has a molecular weight of 437.39 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-N-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,5-naphthyridin-4-amine is sourced from PubChem (CID 45487864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).