N'-[3-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate

C20H17F3N8O2 — CID 176887300

IUPACN'-[3-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate
SMILESCc1cnn(C)c1-c1ccc(C[n+]2cc(/N=C(\[O-])Nc3cncc(C(F)(F)F)c3)on2)nc1
InChIInChI=1S/C20H17F3N8O2/c1-12-6-26-30(2)18(12)13-3-4-15(25-7-13)10-31-11-17(33-29-31)28-19(32)27-16-5-14(8-24-9-16)20(21,22)23/h3-9,11H,10H2,1-2H3,(H-,27,28,29,32)
InChIKeyXWDWEWKOPVFOEW-UHFFFAOYSA-N
MW458.40 g/mol
LogP1.99
Rot. Bonds5

About N'-[3-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate

N'-[3-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate (PubChem CID 176887300) has the molecular formula C20H17F3N8O2 and a molecular weight of 458.40 g/mol. Its IUPAC name is N'-[3-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate.

Molecular Properties

Compound NameN'-[3-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate
PubChem CID176887300
Molecular FormulaC20H17F3N8O2
Molecular Weight458.40 g/mol
Exact Mass458.14
IUPAC NameN'-[3-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate
SMILESCc1cnn(C)c1-c1ccc(C[n+]2cc(/N=C(\[O-])Nc3cncc(C(F)(F)F)c3)on2)nc1
InChIInChI=1S/C20H17F3N8O2/c1-12-6-26-30(2)18(12)13-3-4-15(25-7-13)10-31-11-17(33-29-31)28-19(32)27-16-5-14(8-24-9-16)20(21,22)23/h3-9,11H,10H2,1-2H3,(H-,27,28,29,32)
InChIKeyXWDWEWKOPVFOEW-UHFFFAOYSA-N
XLogP1.99
TPSA120.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 51.99
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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Related Compounds

N'-[3-[[5-(5-methylpyridazin-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate
CID 175956881
N'-[3-[[4-(4,6-dimethylpyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate
CID 175956888
N'-[3-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate
CID 175956914
N'-[3-[(5-pyrimidin-5-yl-2-pyridinyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 170546934
N'-[3-[(4-iodophenyl)methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate
CID 170547001
1-[3-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
CID 170599898
N'-[3-[[5-(4-methoxy-6-methylpyrimidin-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 170599971
N-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]-3-[[5-(1,3,5-trimethylpyrazol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-carboxamide
CID 170344952
N'-[3-[[5-(2,3-dihydro-1H-isoindol-4-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 175956969
N'-[3-[[5-[4-[2-(dimethylamino)ethoxy]-6-methylpyrimidin-5-yl]-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 175956892
N'-[3-[[6-(4,6-dimethylpyrimidin-5-yl)pyridazin-3-yl]methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 175956949
N'-[3-[(4-pyridin-4-ylphenyl)methyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
CID 175956906

Frequently Asked Questions

What is the IUPAC name of N'-[3-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate?
The IUPAC name of N'-[3-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate (CID 176887300) is N'-[3-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate.
What is the SMILES notation for N'-[3-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate?
The canonical SMILES for N'-[3-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate is Cc1cnn(C)c1-c1ccc(C[n+]2cc(/N=C(\[O-])Nc3cncc(C(F)(F)F)c3)on2)nc1.
What is the InChIKey of N'-[3-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate?
The InChIKey is XWDWEWKOPVFOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N8O2/c1-12-6-26-30(2)18(12)13-3-4-15(25-7-13)10-31-11-17(33-29-31)28-19(32)27-16-5-14(8-24-9-16)20(21,22)23/h3-9,11H,10H2,1-2H3,(H-,27,28,29,32).
What are the key properties of N'-[3-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate?
N'-[3-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate has a molecular weight of 458.40 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]methyl]oxadiazol-3-ium-5-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]carbamimidate is sourced from PubChem (CID 176887300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).