(4R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)piperidin-3-amine

C16H17F3N6 — CID 70849529

IUPAC(4R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)piperidin-3-amine
SMILESNC1CN(c2ccc3nncn3n2)CC[C@@H]1C1CC(F)=C(F)C=C1F
InChIInChI=1S/C16H17F3N6/c17-11-6-13(19)12(18)5-10(11)9-3-4-24(7-14(9)20)16-2-1-15-22-21-8-25(15)23-16/h1-2,6,8-10,14H,3-5,7,20H2/t9-,10?,14?/m1/s1
InChIKeyKGOQMZUNBRKWLL-NAUIOFCNSA-N
MW350.35 g/mol
LogP2.30
Rot. Bonds2

About (4R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)piperidin-3-amine

(4R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)piperidin-3-amine (PubChem CID 70849529) has the molecular formula C16H17F3N6 and a molecular weight of 350.35 g/mol. Its IUPAC name is (4R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)piperidin-3-amine.

Molecular Properties

Compound Name(4R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)piperidin-3-amine
PubChem CID70849529
Molecular FormulaC16H17F3N6
Molecular Weight350.35 g/mol
Exact Mass350.15
IUPAC Name(4R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)piperidin-3-amine
SMILESNC1CN(c2ccc3nncn3n2)CC[C@@H]1C1CC(F)=C(F)C=C1F
InChIInChI=1S/C16H17F3N6/c17-11-6-13(19)12(18)5-10(11)9-3-4-24(7-14(9)20)16-2-1-15-22-21-8-25(15)23-16/h1-2,6,8-10,14H,3-5,7,20H2/t9-,10?,14?/m1/s1
InChIKeyKGOQMZUNBRKWLL-NAUIOFCNSA-N
XLogP2.30
TPSA72.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)piperidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)piperidin-3-amine?
The IUPAC name of (4R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)piperidin-3-amine (CID 70849529) is (4R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)piperidin-3-amine.
What is the SMILES notation for (4R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)piperidin-3-amine?
The canonical SMILES for (4R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)piperidin-3-amine is NC1CN(c2ccc3nncn3n2)CC[C@@H]1C1CC(F)=C(F)C=C1F.
What is the InChIKey of (4R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)piperidin-3-amine?
The InChIKey is KGOQMZUNBRKWLL-NAUIOFCNSA-N. The full InChI is InChI=1S/C16H17F3N6/c17-11-6-13(19)12(18)5-10(11)9-3-4-24(7-14(9)20)16-2-1-15-22-21-8-25(15)23-16/h1-2,6,8-10,14H,3-5,7,20H2/t9-,10?,14?/m1/s1.
What are the key properties of (4R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)piperidin-3-amine?
(4R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)piperidin-3-amine has a molecular weight of 350.35 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)piperidin-3-amine is sourced from PubChem (CID 70849529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).