N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C20H23F3N6 — CID 60504551

IUPACN-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC1CCCN(Cc2ccccc2CNc2ccc3nnc(C(F)(F)F)n3n2)C1
InChIInChI=1S/C20H23F3N6/c1-14-5-4-10-28(12-14)13-16-7-3-2-6-15(16)11-24-17-8-9-18-25-26-19(20(21,22)23)29(18)27-17/h2-3,6-9,14H,4-5,10-13H2,1H3,(H,24,27)
InChIKeyNUYHRRSCKQNCKU-UHFFFAOYSA-N
MW404.44 g/mol
LogP3.99
Rot. Bonds5

About N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 60504551) has the molecular formula C20H23F3N6 and a molecular weight of 404.44 g/mol. Its IUPAC name is N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID60504551
Molecular FormulaC20H23F3N6
Molecular Weight404.44 g/mol
Exact Mass404.19
IUPAC NameN-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCC1CCCN(Cc2ccccc2CNc2ccc3nnc(C(F)(F)F)n3n2)C1
InChIInChI=1S/C20H23F3N6/c1-14-5-4-10-28(12-14)13-16-7-3-2-6-15(16)11-24-17-8-9-18-25-26-19(20(21,22)23)29(18)27-17/h2-3,6-9,14H,4-5,10-13H2,1H3,(H,24,27)
InChIKeyNUYHRRSCKQNCKU-UHFFFAOYSA-N
XLogP3.99
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 60504551) is N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CC1CCCN(Cc2ccccc2CNc2ccc3nnc(C(F)(F)F)n3n2)C1.
What is the InChIKey of N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is NUYHRRSCKQNCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6/c1-14-5-4-10-28(12-14)13-16-7-3-2-6-15(16)11-24-17-8-9-18-25-26-19(20(21,22)23)29(18)27-17/h2-3,6-9,14H,4-5,10-13H2,1H3,(H,24,27).
What are the key properties of N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 404.44 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 60504551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).