2-(5-aminopentylamino)-6-(methylamino)-N-[6-(trifluoromethyl)pyridazin-3-yl]pyridine-3-carboxamide

C17H22F3N7O — CID 178071501

IUPAC2-(5-aminopentylamino)-6-(methylamino)-N-[6-(trifluoromethyl)pyridazin-3-yl]pyridine-3-carboxamide
SMILESCNc1ccc(C(=O)Nc2ccc(C(F)(F)F)nn2)c(NCCCCCN)n1
InChIInChI=1S/C17H22F3N7O/c1-22-13-7-5-11(15(24-13)23-10-4-2-3-9-21)16(28)25-14-8-6-12(26-27-14)17(18,19)20/h5-8H,2-4,9-10,21H2,1H3,(H2,22,23,24)(H,25,27,28)
InChIKeyLVFCDOZRAJARAC-UHFFFAOYSA-N
MW397.41 g/mol
LogP2.73
Rot. Bonds9

About 2-(5-aminopentylamino)-6-(methylamino)-N-[6-(trifluoromethyl)pyridazin-3-yl]pyridine-3-carboxamide

2-(5-aminopentylamino)-6-(methylamino)-N-[6-(trifluoromethyl)pyridazin-3-yl]pyridine-3-carboxamide (PubChem CID 178071501) has the molecular formula C17H22F3N7O and a molecular weight of 397.41 g/mol. Its IUPAC name is 2-(5-aminopentylamino)-6-(methylamino)-N-[6-(trifluoromethyl)pyridazin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(5-aminopentylamino)-6-(methylamino)-N-[6-(trifluoromethyl)pyridazin-3-yl]pyridine-3-carboxamide
PubChem CID178071501
Molecular FormulaC17H22F3N7O
Molecular Weight397.41 g/mol
Exact Mass397.18
IUPAC Name2-(5-aminopentylamino)-6-(methylamino)-N-[6-(trifluoromethyl)pyridazin-3-yl]pyridine-3-carboxamide
SMILESCNc1ccc(C(=O)Nc2ccc(C(F)(F)F)nn2)c(NCCCCCN)n1
InChIInChI=1S/C17H22F3N7O/c1-22-13-7-5-11(15(24-13)23-10-4-2-3-9-21)16(28)25-14-8-6-12(26-27-14)17(18,19)20/h5-8H,2-4,9-10,21H2,1H3,(H2,22,23,24)(H,25,27,28)
InChIKeyLVFCDOZRAJARAC-UHFFFAOYSA-N
XLogP2.73
TPSA117.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-aminopentylamino)-6-(methylamino)-N-[6-(trifluoromethyl)pyridazin-3-yl]pyridine-3-carboxamide?
The IUPAC name of 2-(5-aminopentylamino)-6-(methylamino)-N-[6-(trifluoromethyl)pyridazin-3-yl]pyridine-3-carboxamide (CID 178071501) is 2-(5-aminopentylamino)-6-(methylamino)-N-[6-(trifluoromethyl)pyridazin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(5-aminopentylamino)-6-(methylamino)-N-[6-(trifluoromethyl)pyridazin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-(5-aminopentylamino)-6-(methylamino)-N-[6-(trifluoromethyl)pyridazin-3-yl]pyridine-3-carboxamide is CNc1ccc(C(=O)Nc2ccc(C(F)(F)F)nn2)c(NCCCCCN)n1.
What is the InChIKey of 2-(5-aminopentylamino)-6-(methylamino)-N-[6-(trifluoromethyl)pyridazin-3-yl]pyridine-3-carboxamide?
The InChIKey is LVFCDOZRAJARAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N7O/c1-22-13-7-5-11(15(24-13)23-10-4-2-3-9-21)16(28)25-14-8-6-12(26-27-14)17(18,19)20/h5-8H,2-4,9-10,21H2,1H3,(H2,22,23,24)(H,25,27,28).
What are the key properties of 2-(5-aminopentylamino)-6-(methylamino)-N-[6-(trifluoromethyl)pyridazin-3-yl]pyridine-3-carboxamide?
2-(5-aminopentylamino)-6-(methylamino)-N-[6-(trifluoromethyl)pyridazin-3-yl]pyridine-3-carboxamide has a molecular weight of 397.41 g/mol, XLogP of 2.73, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-aminopentylamino)-6-(methylamino)-N-[6-(trifluoromethyl)pyridazin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 178071501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).