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

C17H16F6N6 — CID 88978081

IUPAC(4R)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)-1-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]piperidin-3-amine
SMILESNC1CN(c2ccc3nc(C(F)(F)F)nn3n2)CC[C@@H]1C1CC(F)=C(F)C=C1F
InChIInChI=1S/C17H16F6N6/c18-10-6-12(20)11(19)5-9(10)8-3-4-28(7-13(8)24)15-2-1-14-25-16(17(21,22)23)27-29(14)26-15/h1-2,6,8-9,13H,3-5,7,24H2/t8-,9?,13?/m1/s1
InChIKeyHTOWQDGZNKTVOC-BGQFSCJGSA-N
MW418.35 g/mol
LogP3.32
Rot. Bonds2

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

(4R)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)-1-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]piperidin-3-amine (PubChem CID 88978081) has the molecular formula C17H16F6N6 and a molecular weight of 418.35 g/mol. Its IUPAC name is (4R)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)-1-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]piperidin-3-amine.

Molecular Properties

Compound Name(4R)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)-1-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]piperidin-3-amine
PubChem CID88978081
Molecular FormulaC17H16F6N6
Molecular Weight418.35 g/mol
Exact Mass418.13
IUPAC Name(4R)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)-1-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]piperidin-3-amine
SMILESNC1CN(c2ccc3nc(C(F)(F)F)nn3n2)CC[C@@H]1C1CC(F)=C(F)C=C1F
InChIInChI=1S/C17H16F6N6/c18-10-6-12(20)11(19)5-9(10)8-3-4-28(7-13(8)24)15-2-1-14-25-16(17(21,22)23)27-29(14)26-15/h1-2,6,8-9,13H,3-5,7,24H2/t8-,9?,13?/m1/s1
InChIKeyHTOWQDGZNKTVOC-BGQFSCJGSA-N
XLogP3.32
TPSA72.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)-1-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]piperidin-3-amine?
The IUPAC name of (4R)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)-1-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]piperidin-3-amine (CID 88978081) is (4R)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)-1-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]piperidin-3-amine.
What is the SMILES notation for (4R)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)-1-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]piperidin-3-amine?
The canonical SMILES for (4R)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)-1-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]piperidin-3-amine is NC1CN(c2ccc3nc(C(F)(F)F)nn3n2)CC[C@@H]1C1CC(F)=C(F)C=C1F.
What is the InChIKey of (4R)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)-1-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]piperidin-3-amine?
The InChIKey is HTOWQDGZNKTVOC-BGQFSCJGSA-N. The full InChI is InChI=1S/C17H16F6N6/c18-10-6-12(20)11(19)5-9(10)8-3-4-28(7-13(8)24)15-2-1-14-25-16(17(21,22)23)27-29(14)26-15/h1-2,6,8-9,13H,3-5,7,24H2/t8-,9?,13?/m1/s1.
What are the key properties of (4R)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)-1-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]piperidin-3-amine?
(4R)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)-1-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]piperidin-3-amine has a molecular weight of 418.35 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)-1-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-b]pyridazin-6-yl]piperidin-3-amine is sourced from PubChem (CID 88978081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).