N,N'-diamino-5-methyl-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide

C24H26F3N5O2 — CID 137279814

IUPACN,N'-diamino-5-methyl-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide
SMILESCc1ccc(-c2c(C)c(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c(=O)c2/C(=N/N)NN)cc1
InChIInChI=1S/C24H26F3N5O2/c1-14-4-6-16(7-5-14)19-15(2)21(30-23(33)20(19)22(31-28)32-29)17-8-10-18(11-9-17)34-13-3-12-24(25,26)27/h4-11H,3,12-13,28-29H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyQTBLGBMCVGKXIE-UHFFFAOYSA-N
MW473.50 g/mol
LogP4.13
Rot. Bonds7

About N,N'-diamino-5-methyl-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide

N,N'-diamino-5-methyl-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide (PubChem CID 137279814) has the molecular formula C24H26F3N5O2 and a molecular weight of 473.50 g/mol. Its IUPAC name is N,N'-diamino-5-methyl-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound NameN,N'-diamino-5-methyl-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide
PubChem CID137279814
Molecular FormulaC24H26F3N5O2
Molecular Weight473.50 g/mol
Exact Mass473.20
IUPAC NameN,N'-diamino-5-methyl-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide
SMILESCc1ccc(-c2c(C)c(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c(=O)c2/C(=N/N)NN)cc1
InChIInChI=1S/C24H26F3N5O2/c1-14-4-6-16(7-5-14)19-15(2)21(30-23(33)20(19)22(31-28)32-29)17-8-10-18(11-9-17)34-13-3-12-24(25,26)27/h4-11H,3,12-13,28-29H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyQTBLGBMCVGKXIE-UHFFFAOYSA-N
XLogP4.13
TPSA118.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 54.13
H-Bond Donors ≤ 54
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'}

Analyze N,N'-diamino-5-methyl-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N'-diamino-5-chloro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide
CID 137279854
N,N'-diamino-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide
CID 137279850
N,N'-diamino-4-(3,4-dimethylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide;ethane
CID 144977572
N,N'-diamino-4-(5-ethylthiophen-2-yl)-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridine-3-carboximidamide
CID 137279872
N'-amino-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)-2-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 144977540
N-(4-methoxyphenyl)-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboxamide
CID 129050899
N'-amino-4-[4-(dimethylamino)phenyl]-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridine-3-carboximidamide
CID 144977537
ethane;N-[4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridin-3-yl]-2H-tetrazole-5-carboxamide
CID 144977582
4-(4,4,4-trifluorobutoxy)benzamide
CID 169016567
1-ethyl-4-[4-(4,4,4-trifluorobutoxy)phenyl]benzene
CID 18335308
3-[4-(4-methylphenyl)phenoxy]propanehydrazide
CID 63568541
2-[4-(4,4,4-trifluorobutoxy)phenyl]guanidine
CID 142687187

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-5-methyl-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide?
The IUPAC name of N,N'-diamino-5-methyl-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide (CID 137279814) is N,N'-diamino-5-methyl-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide.
What is the SMILES notation for N,N'-diamino-5-methyl-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide?
The canonical SMILES for N,N'-diamino-5-methyl-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide is Cc1ccc(-c2c(C)c(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c(=O)c2/C(=N/N)NN)cc1.
What is the InChIKey of N,N'-diamino-5-methyl-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide?
The InChIKey is QTBLGBMCVGKXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O2/c1-14-4-6-16(7-5-14)19-15(2)21(30-23(33)20(19)22(31-28)32-29)17-8-10-18(11-9-17)34-13-3-12-24(25,26)27/h4-11H,3,12-13,28-29H2,1-2H3,(H,30,33)(H,31,32).
What are the key properties of N,N'-diamino-5-methyl-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide?
N,N'-diamino-5-methyl-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide has a molecular weight of 473.50 g/mol, XLogP of 4.13, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-5-methyl-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137279814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).