N-[3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]-3-methylfuran-2-carboxamide

C17H19F3N6O2 — CID 133388244

IUPACN-[3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]-3-methylfuran-2-carboxamide
SMILESCc1ccoc1C(=O)NCCCNc1nn2c(C(F)(F)F)nnc2c(C)c1C
InChIInChI=1S/C17H19F3N6O2/c1-9-5-8-28-12(9)15(27)22-7-4-6-21-13-10(2)11(3)14-23-24-16(17(18,19)20)26(14)25-13/h5,8H,4,6-7H2,1-3H3,(H,21,25)(H,22,27)
InChIKeyQKQIKMGPWOLBKL-UHFFFAOYSA-N
MW396.37 g/mol
LogP2.89
Rot. Bonds6

About N-[3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]-3-methylfuran-2-carboxamide

N-[3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]-3-methylfuran-2-carboxamide (PubChem CID 133388244) has the molecular formula C17H19F3N6O2 and a molecular weight of 396.37 g/mol. Its IUPAC name is N-[3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]-3-methylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]-3-methylfuran-2-carboxamide
PubChem CID133388244
Molecular FormulaC17H19F3N6O2
Molecular Weight396.37 g/mol
Exact Mass396.15
IUPAC NameN-[3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]-3-methylfuran-2-carboxamide
SMILESCc1ccoc1C(=O)NCCCNc1nn2c(C(F)(F)F)nnc2c(C)c1C
InChIInChI=1S/C17H19F3N6O2/c1-9-5-8-28-12(9)15(27)22-7-4-6-21-13-10(2)11(3)14-23-24-16(17(18,19)20)26(14)25-13/h5,8H,4,6-7H2,1-3H3,(H,21,25)(H,22,27)
InChIKeyQKQIKMGPWOLBKL-UHFFFAOYSA-N
XLogP2.89
TPSA97.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 52.89
H-Bond Donors ≤ 52
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 N-[3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]-3-methylfuran-2-carboxamide?
The IUPAC name of N-[3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]-3-methylfuran-2-carboxamide (CID 133388244) is N-[3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]-3-methylfuran-2-carboxamide.
What is the SMILES notation for N-[3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]-3-methylfuran-2-carboxamide?
The canonical SMILES for N-[3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]-3-methylfuran-2-carboxamide is Cc1ccoc1C(=O)NCCCNc1nn2c(C(F)(F)F)nnc2c(C)c1C.
What is the InChIKey of N-[3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]-3-methylfuran-2-carboxamide?
The InChIKey is QKQIKMGPWOLBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N6O2/c1-9-5-8-28-12(9)15(27)22-7-4-6-21-13-10(2)11(3)14-23-24-16(17(18,19)20)26(14)25-13/h5,8H,4,6-7H2,1-3H3,(H,21,25)(H,22,27).
What are the key properties of N-[3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]-3-methylfuran-2-carboxamide?
N-[3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]-3-methylfuran-2-carboxamide has a molecular weight of 396.37 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]-3-methylfuran-2-carboxamide is sourced from PubChem (CID 133388244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).