5-[[5-(piperidin-4-ylmethylamino)-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile;2,2,2-trifluoroacetic acid

C18H18F6N8O2 — CID 175303051

IUPAC5-[[5-(piperidin-4-ylmethylamino)-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1cnc(Nc2cc(NCC3CCNCC3)c(C(F)(F)F)nn2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H17F3N8.C2HF3O2/c17-16(18,19)15-12(23-7-10-1-3-21-4-2-10)5-13(26-27-15)25-14-9-22-11(6-20)8-24-14;3-2(4,5)1(6)7/h5,8-10,21H,1-4,7H2,(H2,23,24,25,26);(H,6,7)
InChIKeyLACALYJDKUECHS-UHFFFAOYSA-N
MW492.38 g/mol
LogP2.95
Rot. Bonds5

About 5-[[5-(piperidin-4-ylmethylamino)-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile;2,2,2-trifluoroacetic acid

5-[[5-(piperidin-4-ylmethylamino)-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 175303051) has the molecular formula C18H18F6N8O2 and a molecular weight of 492.38 g/mol. Its IUPAC name is 5-[[5-(piperidin-4-ylmethylamino)-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[[5-(piperidin-4-ylmethylamino)-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID175303051
Molecular FormulaC18H18F6N8O2
Molecular Weight492.38 g/mol
Exact Mass492.15
IUPAC Name5-[[5-(piperidin-4-ylmethylamino)-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1cnc(Nc2cc(NCC3CCNCC3)c(C(F)(F)F)nn2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H17F3N8.C2HF3O2/c17-16(18,19)15-12(23-7-10-1-3-21-4-2-10)5-13(26-27-15)25-14-9-22-11(6-20)8-24-14;3-2(4,5)1(6)7/h5,8-10,21H,1-4,7H2,(H2,23,24,25,26);(H,6,7)
InChIKeyLACALYJDKUECHS-UHFFFAOYSA-N
XLogP2.95
TPSA148.74 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.38
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(piperidin-4-ylmethylamino)-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[[5-(piperidin-4-ylmethylamino)-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile;2,2,2-trifluoroacetic acid (CID 175303051) is 5-[[5-(piperidin-4-ylmethylamino)-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[[5-(piperidin-4-ylmethylamino)-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[[5-(piperidin-4-ylmethylamino)-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile;2,2,2-trifluoroacetic acid is N#Cc1cnc(Nc2cc(NCC3CCNCC3)c(C(F)(F)F)nn2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[[5-(piperidin-4-ylmethylamino)-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is LACALYJDKUECHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N8.C2HF3O2/c17-16(18,19)15-12(23-7-10-1-3-21-4-2-10)5-13(26-27-15)25-14-9-22-11(6-20)8-24-14;3-2(4,5)1(6)7/h5,8-10,21H,1-4,7H2,(H2,23,24,25,26);(H,6,7).
What are the key properties of 5-[[5-(piperidin-4-ylmethylamino)-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile;2,2,2-trifluoroacetic acid?
5-[[5-(piperidin-4-ylmethylamino)-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 492.38 g/mol, XLogP of 2.95, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(piperidin-4-ylmethylamino)-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175303051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).