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

C16H17F3N8 — CID 155594718

IUPAC5-[[5-(piperidin-4-ylmethylamino)-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile
SMILESN#Cc1cnc(Nc2cc(NCC3CCNCC3)c(C(F)(F)F)nn2)cn1
InChIInChI=1S/C16H17F3N8/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/h5,8-10,21H,1-4,7H2,(H2,23,24,25,26)
InChIKeyWCNXRQQBWCNXIR-UHFFFAOYSA-N
MW378.36 g/mol
LogP2.31
Rot. Bonds5

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

5-[[5-(piperidin-4-ylmethylamino)-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 155594718) has the molecular formula C16H17F3N8 and a molecular weight of 378.36 g/mol. Its IUPAC name is 5-[[5-(piperidin-4-ylmethylamino)-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[5-(piperidin-4-ylmethylamino)-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile
PubChem CID155594718
Molecular FormulaC16H17F3N8
Molecular Weight378.36 g/mol
Exact Mass378.15
IUPAC Name5-[[5-(piperidin-4-ylmethylamino)-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile
SMILESN#Cc1cnc(Nc2cc(NCC3CCNCC3)c(C(F)(F)F)nn2)cn1
InChIInChI=1S/C16H17F3N8/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/h5,8-10,21H,1-4,7H2,(H2,23,24,25,26)
InChIKeyWCNXRQQBWCNXIR-UHFFFAOYSA-N
XLogP2.31
TPSA111.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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?
The IUPAC name of 5-[[5-(piperidin-4-ylmethylamino)-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile (CID 155594718) is 5-[[5-(piperidin-4-ylmethylamino)-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[5-(piperidin-4-ylmethylamino)-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[5-(piperidin-4-ylmethylamino)-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile is N#Cc1cnc(Nc2cc(NCC3CCNCC3)c(C(F)(F)F)nn2)cn1.
What is the InChIKey of 5-[[5-(piperidin-4-ylmethylamino)-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is WCNXRQQBWCNXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N8/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/h5,8-10,21H,1-4,7H2,(H2,23,24,25,26).
What are the key properties of 5-[[5-(piperidin-4-ylmethylamino)-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile?
5-[[5-(piperidin-4-ylmethylamino)-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 378.36 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 155594718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).