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

C21H15F2N7O — CID 45102733

IUPACN-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine
SMILESCOc1cnc2c(NCc3nnc4ccc(-c5cc(F)cc(F)c5)nn34)ccnc2c1
InChIInChI=1S/C21H15F2N7O/c1-31-15-9-18-21(26-10-15)17(4-5-24-18)25-11-20-28-27-19-3-2-16(29-30(19)20)12-6-13(22)8-14(23)7-12/h2-10H,11H2,1H3,(H,24,25)
InChIKeyDPSHYRRSRHVRRE-UHFFFAOYSA-N
MW419.40 g/mol
LogP3.63
Rot. Bonds5

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

N-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine (PubChem CID 45102733) has the molecular formula C21H15F2N7O and a molecular weight of 419.40 g/mol. Its IUPAC name is N-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine.

Molecular Properties

Compound NameN-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine
PubChem CID45102733
Molecular FormulaC21H15F2N7O
Molecular Weight419.40 g/mol
Exact Mass419.13
IUPAC NameN-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine
SMILESCOc1cnc2c(NCc3nnc4ccc(-c5cc(F)cc(F)c5)nn34)ccnc2c1
InChIInChI=1S/C21H15F2N7O/c1-31-15-9-18-21(26-10-15)17(4-5-24-18)25-11-20-28-27-19-3-2-16(29-30(19)20)12-6-13(22)8-14(23)7-12/h2-10H,11H2,1H3,(H,24,25)
InChIKeyDPSHYRRSRHVRRE-UHFFFAOYSA-N
XLogP3.63
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine?
The IUPAC name of N-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine (CID 45102733) is N-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine.
What is the SMILES notation for N-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine?
The canonical SMILES for N-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine is COc1cnc2c(NCc3nnc4ccc(-c5cc(F)cc(F)c5)nn34)ccnc2c1.
What is the InChIKey of N-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine?
The InChIKey is DPSHYRRSRHVRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N7O/c1-31-15-9-18-21(26-10-15)17(4-5-24-18)25-11-20-28-27-19-3-2-16(29-30(19)20)12-6-13(22)8-14(23)7-12/h2-10H,11H2,1H3,(H,24,25).
What are the key properties of N-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine?
N-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine has a molecular weight of 419.40 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine is sourced from PubChem (CID 45102733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).