methyl 4-amino-6-[[N-[1-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]amino]-2-(trifluoromethyl)pyridine-3-carboximidate

C18H19F4N5O — CID 123617962

IUPACmethyl 4-amino-6-[[N-[1-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]amino]-2-(trifluoromethyl)pyridine-3-carboximidate
SMILES[H]/N=C(\OC)c1c(N)cc(N/C(C)=N/C(C)c2ccc(F)cc2)nc1C(F)(F)F
InChIInChI=1S/C18H19F4N5O/c1-9(11-4-6-12(19)7-5-11)25-10(2)26-14-8-13(23)15(17(24)28-3)16(27-14)18(20,21)22/h4-9,24H,1-3H3,(H3,23,25,26,27)/b24-17-
InChIKeyDUPGGPVUTFZVJS-ULJHMMPZSA-N
MW397.38 g/mol
LogP4.38
Rot. Bonds4

About methyl 4-amino-6-[[N-[1-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]amino]-2-(trifluoromethyl)pyridine-3-carboximidate

methyl 4-amino-6-[[N-[1-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]amino]-2-(trifluoromethyl)pyridine-3-carboximidate (PubChem CID 123617962) has the molecular formula C18H19F4N5O and a molecular weight of 397.38 g/mol. Its IUPAC name is methyl 4-amino-6-[[N-[1-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]amino]-2-(trifluoromethyl)pyridine-3-carboximidate.

Molecular Properties

Compound Namemethyl 4-amino-6-[[N-[1-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]amino]-2-(trifluoromethyl)pyridine-3-carboximidate
PubChem CID123617962
Molecular FormulaC18H19F4N5O
Molecular Weight397.38 g/mol
Exact Mass397.15
IUPAC Namemethyl 4-amino-6-[[N-[1-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]amino]-2-(trifluoromethyl)pyridine-3-carboximidate
SMILES[H]/N=C(\OC)c1c(N)cc(N/C(C)=N/C(C)c2ccc(F)cc2)nc1C(F)(F)F
InChIInChI=1S/C18H19F4N5O/c1-9(11-4-6-12(19)7-5-11)25-10(2)26-14-8-13(23)15(17(24)28-3)16(27-14)18(20,21)22/h4-9,24H,1-3H3,(H3,23,25,26,27)/b24-17-
InChIKeyDUPGGPVUTFZVJS-ULJHMMPZSA-N
XLogP4.38
TPSA96.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-6-[[N-[1-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]amino]-2-(trifluoromethyl)pyridine-3-carboximidate?
The IUPAC name of methyl 4-amino-6-[[N-[1-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]amino]-2-(trifluoromethyl)pyridine-3-carboximidate (CID 123617962) is methyl 4-amino-6-[[N-[1-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]amino]-2-(trifluoromethyl)pyridine-3-carboximidate.
What is the SMILES notation for methyl 4-amino-6-[[N-[1-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]amino]-2-(trifluoromethyl)pyridine-3-carboximidate?
The canonical SMILES for methyl 4-amino-6-[[N-[1-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]amino]-2-(trifluoromethyl)pyridine-3-carboximidate is [H]/N=C(\OC)c1c(N)cc(N/C(C)=N/C(C)c2ccc(F)cc2)nc1C(F)(F)F.
What is the InChIKey of methyl 4-amino-6-[[N-[1-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]amino]-2-(trifluoromethyl)pyridine-3-carboximidate?
The InChIKey is DUPGGPVUTFZVJS-ULJHMMPZSA-N. The full InChI is InChI=1S/C18H19F4N5O/c1-9(11-4-6-12(19)7-5-11)25-10(2)26-14-8-13(23)15(17(24)28-3)16(27-14)18(20,21)22/h4-9,24H,1-3H3,(H3,23,25,26,27)/b24-17-.
What are the key properties of methyl 4-amino-6-[[N-[1-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]amino]-2-(trifluoromethyl)pyridine-3-carboximidate?
methyl 4-amino-6-[[N-[1-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]amino]-2-(trifluoromethyl)pyridine-3-carboximidate has a molecular weight of 397.38 g/mol, XLogP of 4.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-6-[[N-[1-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]amino]-2-(trifluoromethyl)pyridine-3-carboximidate is sourced from PubChem (CID 123617962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).