5-cyclopropyl-2-imino-N'-methylsulfinyl-4-[[1-(trifluoromethyl)cyclopentyl]methoxy]pyridine-1-carboximidamide

C17H23F3N4O2S — CID 144721711

IUPAC5-cyclopropyl-2-imino-N'-methylsulfinyl-4-[[1-(trifluoromethyl)cyclopentyl]methoxy]pyridine-1-carboximidamide
SMILES[H]/N=c1\cc(OCC2(C(F)(F)F)CCCC2)c(C2CC2)cn1/C(N)=N/S(C)=O
InChIInChI=1S/C17H23F3N4O2S/c1-27(25)23-15(22)24-9-12(11-4-5-11)13(8-14(24)21)26-10-16(17(18,19)20)6-2-3-7-16/h8-9,11,21H,2-7,10H2,1H3,(H2,22,23)/b21-14+
InChIKeyDPUUAUPMJYZODM-KGENOOAVSA-N
MW404.46 g/mol
LogP2.80
Rot. Bonds5

About 5-cyclopropyl-2-imino-N'-methylsulfinyl-4-[[1-(trifluoromethyl)cyclopentyl]methoxy]pyridine-1-carboximidamide

5-cyclopropyl-2-imino-N'-methylsulfinyl-4-[[1-(trifluoromethyl)cyclopentyl]methoxy]pyridine-1-carboximidamide (PubChem CID 144721711) has the molecular formula C17H23F3N4O2S and a molecular weight of 404.46 g/mol. Its IUPAC name is 5-cyclopropyl-2-imino-N'-methylsulfinyl-4-[[1-(trifluoromethyl)cyclopentyl]methoxy]pyridine-1-carboximidamide.

Molecular Properties

Compound Name5-cyclopropyl-2-imino-N'-methylsulfinyl-4-[[1-(trifluoromethyl)cyclopentyl]methoxy]pyridine-1-carboximidamide
PubChem CID144721711
Molecular FormulaC17H23F3N4O2S
Molecular Weight404.46 g/mol
Exact Mass404.15
IUPAC Name5-cyclopropyl-2-imino-N'-methylsulfinyl-4-[[1-(trifluoromethyl)cyclopentyl]methoxy]pyridine-1-carboximidamide
SMILES[H]/N=c1\cc(OCC2(C(F)(F)F)CCCC2)c(C2CC2)cn1/C(N)=N/S(C)=O
InChIInChI=1S/C17H23F3N4O2S/c1-27(25)23-15(22)24-9-12(11-4-5-11)13(8-14(24)21)26-10-16(17(18,19)20)6-2-3-7-16/h8-9,11,21H,2-7,10H2,1H3,(H2,22,23)/b21-14+
InChIKeyDPUUAUPMJYZODM-KGENOOAVSA-N
XLogP2.80
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-cyclopropyl-2-imino-N'-methylsulfinyl-4-[[1-(trifluoromethyl)cyclopentyl]methoxy]pyridine-1-carboximidamide?
The IUPAC name of 5-cyclopropyl-2-imino-N'-methylsulfinyl-4-[[1-(trifluoromethyl)cyclopentyl]methoxy]pyridine-1-carboximidamide (CID 144721711) is 5-cyclopropyl-2-imino-N'-methylsulfinyl-4-[[1-(trifluoromethyl)cyclopentyl]methoxy]pyridine-1-carboximidamide.
What is the SMILES notation for 5-cyclopropyl-2-imino-N'-methylsulfinyl-4-[[1-(trifluoromethyl)cyclopentyl]methoxy]pyridine-1-carboximidamide?
The canonical SMILES for 5-cyclopropyl-2-imino-N'-methylsulfinyl-4-[[1-(trifluoromethyl)cyclopentyl]methoxy]pyridine-1-carboximidamide is [H]/N=c1\cc(OCC2(C(F)(F)F)CCCC2)c(C2CC2)cn1/C(N)=N/S(C)=O.
What is the InChIKey of 5-cyclopropyl-2-imino-N'-methylsulfinyl-4-[[1-(trifluoromethyl)cyclopentyl]methoxy]pyridine-1-carboximidamide?
The InChIKey is DPUUAUPMJYZODM-KGENOOAVSA-N. The full InChI is InChI=1S/C17H23F3N4O2S/c1-27(25)23-15(22)24-9-12(11-4-5-11)13(8-14(24)21)26-10-16(17(18,19)20)6-2-3-7-16/h8-9,11,21H,2-7,10H2,1H3,(H2,22,23)/b21-14+.
What are the key properties of 5-cyclopropyl-2-imino-N'-methylsulfinyl-4-[[1-(trifluoromethyl)cyclopentyl]methoxy]pyridine-1-carboximidamide?
5-cyclopropyl-2-imino-N'-methylsulfinyl-4-[[1-(trifluoromethyl)cyclopentyl]methoxy]pyridine-1-carboximidamide has a molecular weight of 404.46 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-imino-N'-methylsulfinyl-4-[[1-(trifluoromethyl)cyclopentyl]methoxy]pyridine-1-carboximidamide is sourced from PubChem (CID 144721711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).