N'-[3-[[5-(5-methylpyridazin-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate

C20H15F3N8O2 — CID 175956881

IUPACN'-[3-[[5-(5-methylpyridazin-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate
SMILESCc1cnncc1-c1ccc(C[n+]2cc(N=C([O-])Nc3cncc(C(F)(F)F)c3)on2)nc1
InChIInChI=1S/C20H15F3N8O2/c1-12-5-26-27-9-17(12)13-2-3-15(25-6-13)10-31-11-18(33-30-31)29-19(32)28-16-4-14(7-24-8-16)20(21,22)23/h2-9,11H,10H2,1H3,(H-,28,29,30,32)
InChIKeyFZUUMLFMXBLTCM-UHFFFAOYSA-N
MW456.39 g/mol
LogP2.04
Rot. Bonds5

About N'-[3-[[5-(5-methylpyridazin-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate

N'-[3-[[5-(5-methylpyridazin-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate (PubChem CID 175956881) has the molecular formula C20H15F3N8O2 and a molecular weight of 456.39 g/mol. Its IUPAC name is N'-[3-[[5-(5-methylpyridazin-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate.

Molecular Properties

Compound NameN'-[3-[[5-(5-methylpyridazin-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate
PubChem CID175956881
Molecular FormulaC20H15F3N8O2
Molecular Weight456.39 g/mol
Exact Mass456.13
IUPAC NameN'-[3-[[5-(5-methylpyridazin-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate
SMILESCc1cnncc1-c1ccc(C[n+]2cc(N=C([O-])Nc3cncc(C(F)(F)F)c3)on2)nc1
InChIInChI=1S/C20H15F3N8O2/c1-12-5-26-27-9-17(12)13-2-3-15(25-6-13)10-31-11-18(33-30-31)29-19(32)28-16-4-14(7-24-8-16)20(21,22)23/h2-9,11H,10H2,1H3,(H-,28,29,30,32)
InChIKeyFZUUMLFMXBLTCM-UHFFFAOYSA-N
XLogP2.04
TPSA128.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.39
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[[5-(5-methylpyridazin-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate?
The IUPAC name of N'-[3-[[5-(5-methylpyridazin-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate (CID 175956881) is N'-[3-[[5-(5-methylpyridazin-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate.
What is the SMILES notation for N'-[3-[[5-(5-methylpyridazin-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate?
The canonical SMILES for N'-[3-[[5-(5-methylpyridazin-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate is Cc1cnncc1-c1ccc(C[n+]2cc(N=C([O-])Nc3cncc(C(F)(F)F)c3)on2)nc1.
What is the InChIKey of N'-[3-[[5-(5-methylpyridazin-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate?
The InChIKey is FZUUMLFMXBLTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N8O2/c1-12-5-26-27-9-17(12)13-2-3-15(25-6-13)10-31-11-18(33-30-31)29-19(32)28-16-4-14(7-24-8-16)20(21,22)23/h2-9,11H,10H2,1H3,(H-,28,29,30,32).
What are the key properties of N'-[3-[[5-(5-methylpyridazin-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate?
N'-[3-[[5-(5-methylpyridazin-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate has a molecular weight of 456.39 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[[5-(5-methylpyridazin-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate is sourced from PubChem (CID 175956881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).