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

C17H19F3N6 — CID 70796619

IUPAC(4R)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)piperidin-3-amine
SMILESCc1nnc2ccc(N3CC[C@H](C4CC(F)=C(F)C=C4F)C(N)C3)nn12
InChIInChI=1S/C17H19F3N6/c1-9-22-23-16-2-3-17(24-26(9)16)25-5-4-10(15(21)8-25)11-6-13(19)14(20)7-12(11)18/h2-3,7,10-11,15H,4-6,8,21H2,1H3/t10-,11?,15?/m1/s1
InChIKeyLTDVKSYUXJUXDH-RWWNRMGGSA-N
MW364.38 g/mol
LogP2.61
Rot. Bonds2

About (4R)-1-(3-methyl-[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-(3-methyl-[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 70796619) has the molecular formula C17H19F3N6 and a molecular weight of 364.38 g/mol. Its IUPAC name is (4R)-1-(3-methyl-[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-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)piperidin-3-amine
PubChem CID70796619
Molecular FormulaC17H19F3N6
Molecular Weight364.38 g/mol
Exact Mass364.16
IUPAC Name(4R)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)piperidin-3-amine
SMILESCc1nnc2ccc(N3CC[C@H](C4CC(F)=C(F)C=C4F)C(N)C3)nn12
InChIInChI=1S/C17H19F3N6/c1-9-22-23-16-2-3-17(24-26(9)16)25-5-4-10(15(21)8-25)11-6-13(19)14(20)7-12(11)18/h2-3,7,10-11,15H,4-6,8,21H2,1H3/t10-,11?,15?/m1/s1
InChIKeyLTDVKSYUXJUXDH-RWWNRMGGSA-N
XLogP2.61
TPSA72.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R)-1-(3-methyl-[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-(3-methyl-[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-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)piperidin-3-amine (CID 70796619) is (4R)-1-(3-methyl-[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-(3-methyl-[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-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)piperidin-3-amine is Cc1nnc2ccc(N3CC[C@H](C4CC(F)=C(F)C=C4F)C(N)C3)nn12.
What is the InChIKey of (4R)-1-(3-methyl-[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 LTDVKSYUXJUXDH-RWWNRMGGSA-N. The full InChI is InChI=1S/C17H19F3N6/c1-9-22-23-16-2-3-17(24-26(9)16)25-5-4-10(15(21)8-25)11-6-13(19)14(20)7-12(11)18/h2-3,7,10-11,15H,4-6,8,21H2,1H3/t10-,11?,15?/m1/s1.
What are the key properties of (4R)-1-(3-methyl-[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-(3-methyl-[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 364.38 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(3-methyl-[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 70796619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).