N'-amino-4-[4-(dimethylamino)phenyl]-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridine-3-carboximidamide

C26H30F3N5O2 — CID 144977537

IUPACN'-amino-4-[4-(dimethylamino)phenyl]-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridine-3-carboximidamide
SMILESCN(C)c1ccc(-c2cc(-c3ccc(OCCCCCC(F)(F)F)cc3)[nH]c(=O)c2/C(N)=N/N)cc1
InChIInChI=1S/C26H30F3N5O2/c1-34(2)19-10-6-17(7-11-19)21-16-22(32-25(35)23(21)24(30)33-31)18-8-12-20(13-9-18)36-15-5-3-4-14-26(27,28)29/h6-13,16H,3-5,14-15,31H2,1-2H3,(H2,30,33)(H,32,35)
InChIKeyBFUVUNKNYWSQQJ-UHFFFAOYSA-N
MW501.55 g/mol
LogP4.86
Rot. Bonds10

About N'-amino-4-[4-(dimethylamino)phenyl]-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridine-3-carboximidamide

N'-amino-4-[4-(dimethylamino)phenyl]-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridine-3-carboximidamide (PubChem CID 144977537) has the molecular formula C26H30F3N5O2 and a molecular weight of 501.55 g/mol. Its IUPAC name is N'-amino-4-[4-(dimethylamino)phenyl]-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound NameN'-amino-4-[4-(dimethylamino)phenyl]-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridine-3-carboximidamide
PubChem CID144977537
Molecular FormulaC26H30F3N5O2
Molecular Weight501.55 g/mol
Exact Mass501.24
IUPAC NameN'-amino-4-[4-(dimethylamino)phenyl]-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridine-3-carboximidamide
SMILESCN(C)c1ccc(-c2cc(-c3ccc(OCCCCCC(F)(F)F)cc3)[nH]c(=O)c2/C(N)=N/N)cc1
InChIInChI=1S/C26H30F3N5O2/c1-34(2)19-10-6-17(7-11-19)21-16-22(32-25(35)23(21)24(30)33-31)18-8-12-20(13-9-18)36-15-5-3-4-14-26(27,28)29/h6-13,16H,3-5,14-15,31H2,1-2H3,(H2,30,33)(H,32,35)
InChIKeyBFUVUNKNYWSQQJ-UHFFFAOYSA-N
XLogP4.86
TPSA109.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-amino-4-[4-(dimethylamino)phenyl]-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridine-3-carboximidamide?
The IUPAC name of N'-amino-4-[4-(dimethylamino)phenyl]-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridine-3-carboximidamide (CID 144977537) is N'-amino-4-[4-(dimethylamino)phenyl]-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridine-3-carboximidamide.
What is the SMILES notation for N'-amino-4-[4-(dimethylamino)phenyl]-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridine-3-carboximidamide?
The canonical SMILES for N'-amino-4-[4-(dimethylamino)phenyl]-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridine-3-carboximidamide is CN(C)c1ccc(-c2cc(-c3ccc(OCCCCCC(F)(F)F)cc3)[nH]c(=O)c2/C(N)=N/N)cc1.
What is the InChIKey of N'-amino-4-[4-(dimethylamino)phenyl]-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridine-3-carboximidamide?
The InChIKey is BFUVUNKNYWSQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O2/c1-34(2)19-10-6-17(7-11-19)21-16-22(32-25(35)23(21)24(30)33-31)18-8-12-20(13-9-18)36-15-5-3-4-14-26(27,28)29/h6-13,16H,3-5,14-15,31H2,1-2H3,(H2,30,33)(H,32,35).
What are the key properties of N'-amino-4-[4-(dimethylamino)phenyl]-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridine-3-carboximidamide?
N'-amino-4-[4-(dimethylamino)phenyl]-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridine-3-carboximidamide has a molecular weight of 501.55 g/mol, XLogP of 4.86, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-4-[4-(dimethylamino)phenyl]-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 144977537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).