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

C21H22F3N9O — CID 71454728

IUPACN-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-amine
SMILESCOc1ccc2nnc(CNc3cc(C(F)(F)F)cc4ncc(N5CCN(C)CC5)nc34)n2n1
InChIInChI=1S/C21H22F3N9O/c1-31-5-7-32(8-6-31)17-11-25-14-9-13(21(22,23)24)10-15(20(14)27-17)26-12-18-29-28-16-3-4-19(34-2)30-33(16)18/h3-4,9-11,26H,5-8,12H2,1-2H3
InChIKeyZSQVQAHPLRMZGY-UHFFFAOYSA-N
MW473.46 g/mol
LogP2.46
Rot. Bonds5

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

N-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-amine (PubChem CID 71454728) has the molecular formula C21H22F3N9O and a molecular weight of 473.46 g/mol. Its IUPAC name is N-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-amine.

Molecular Properties

Compound NameN-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-amine
PubChem CID71454728
Molecular FormulaC21H22F3N9O
Molecular Weight473.46 g/mol
Exact Mass473.19
IUPAC NameN-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-amine
SMILESCOc1ccc2nnc(CNc3cc(C(F)(F)F)cc4ncc(N5CCN(C)CC5)nc34)n2n1
InChIInChI=1S/C21H22F3N9O/c1-31-5-7-32(8-6-31)17-11-25-14-9-13(21(22,23)24)10-15(20(14)27-17)26-12-18-29-28-16-3-4-19(34-2)30-33(16)18/h3-4,9-11,26H,5-8,12H2,1-2H3
InChIKeyZSQVQAHPLRMZGY-UHFFFAOYSA-N
XLogP2.46
TPSA96.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-amine?
The IUPAC name of N-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-amine (CID 71454728) is N-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-amine.
What is the SMILES notation for N-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-amine?
The canonical SMILES for N-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-amine is COc1ccc2nnc(CNc3cc(C(F)(F)F)cc4ncc(N5CCN(C)CC5)nc34)n2n1.
What is the InChIKey of N-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-amine?
The InChIKey is ZSQVQAHPLRMZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N9O/c1-31-5-7-32(8-6-31)17-11-25-14-9-13(21(22,23)24)10-15(20(14)27-17)26-12-18-29-28-16-3-4-19(34-2)30-33(16)18/h3-4,9-11,26H,5-8,12H2,1-2H3.
What are the key properties of N-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-amine?
N-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-amine has a molecular weight of 473.46 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-amine is sourced from PubChem (CID 71454728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).