N,N'-diamino-5,6-bis(4-fluorophenyl)-3-[4-(2-methylpropanoyl)piperazin-1-yl]pyrazine-2-carboximidamide

C25H28F2N8O — CID 143313718

IUPACN,N'-diamino-5,6-bis(4-fluorophenyl)-3-[4-(2-methylpropanoyl)piperazin-1-yl]pyrazine-2-carboximidamide
SMILESCC(C)C(=O)N1CCN(c2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2/C(=N/N)NN)CC1
InChIInChI=1S/C25H28F2N8O/c1-15(2)25(36)35-13-11-34(12-14-35)24-22(23(32-28)33-29)30-20(16-3-7-18(26)8-4-16)21(31-24)17-5-9-19(27)10-6-17/h3-10,15H,11-14,28-29H2,1-2H3,(H,32,33)
InChIKeyJNKJVHMCTNQTES-UHFFFAOYSA-N
MW494.55 g/mol
LogP2.48
Rot. Bonds5

About N,N'-diamino-5,6-bis(4-fluorophenyl)-3-[4-(2-methylpropanoyl)piperazin-1-yl]pyrazine-2-carboximidamide

N,N'-diamino-5,6-bis(4-fluorophenyl)-3-[4-(2-methylpropanoyl)piperazin-1-yl]pyrazine-2-carboximidamide (PubChem CID 143313718) has the molecular formula C25H28F2N8O and a molecular weight of 494.55 g/mol. Its IUPAC name is N,N'-diamino-5,6-bis(4-fluorophenyl)-3-[4-(2-methylpropanoyl)piperazin-1-yl]pyrazine-2-carboximidamide.

Molecular Properties

Compound NameN,N'-diamino-5,6-bis(4-fluorophenyl)-3-[4-(2-methylpropanoyl)piperazin-1-yl]pyrazine-2-carboximidamide
PubChem CID143313718
Molecular FormulaC25H28F2N8O
Molecular Weight494.55 g/mol
Exact Mass494.24
IUPAC NameN,N'-diamino-5,6-bis(4-fluorophenyl)-3-[4-(2-methylpropanoyl)piperazin-1-yl]pyrazine-2-carboximidamide
SMILESCC(C)C(=O)N1CCN(c2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2/C(=N/N)NN)CC1
InChIInChI=1S/C25H28F2N8O/c1-15(2)25(36)35-13-11-34(12-14-35)24-22(23(32-28)33-29)30-20(16-3-7-18(26)8-4-16)21(31-24)17-5-9-19(27)10-6-17/h3-10,15H,11-14,28-29H2,1-2H3,(H,32,33)
InChIKeyJNKJVHMCTNQTES-UHFFFAOYSA-N
XLogP2.48
TPSA125.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-5,6-bis(4-fluorophenyl)-3-[4-(2-methylpropanoyl)piperazin-1-yl]pyrazine-2-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

1-[4-[[2-(4-fluorophenyl)-6-(3-methylphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 83286730
1-[4-[6-cyclopropyl-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 42675585
(2R)-2-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119827512
1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 42691830
(4-fluorophenyl)-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]methanone
CID 46093007
1-[4-[[6-(3-chlorophenyl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 83279820
1-[4-(5-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 176935100
N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide
CID 51172066
[3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 100630711
1-[3-(4-fluoroanilino)-2-(4-pentylphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-methylpropan-1-one
CID 142789423
2-bromo-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 58778042
ethane;2-methyl-1-[4-(1H-pyrrolo[2,3-c]pyridin-7-yl)piperazin-1-yl]propan-1-one
CID 176933753

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-5,6-bis(4-fluorophenyl)-3-[4-(2-methylpropanoyl)piperazin-1-yl]pyrazine-2-carboximidamide?
The IUPAC name of N,N'-diamino-5,6-bis(4-fluorophenyl)-3-[4-(2-methylpropanoyl)piperazin-1-yl]pyrazine-2-carboximidamide (CID 143313718) is N,N'-diamino-5,6-bis(4-fluorophenyl)-3-[4-(2-methylpropanoyl)piperazin-1-yl]pyrazine-2-carboximidamide.
What is the SMILES notation for N,N'-diamino-5,6-bis(4-fluorophenyl)-3-[4-(2-methylpropanoyl)piperazin-1-yl]pyrazine-2-carboximidamide?
The canonical SMILES for N,N'-diamino-5,6-bis(4-fluorophenyl)-3-[4-(2-methylpropanoyl)piperazin-1-yl]pyrazine-2-carboximidamide is CC(C)C(=O)N1CCN(c2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2/C(=N/N)NN)CC1.
What is the InChIKey of N,N'-diamino-5,6-bis(4-fluorophenyl)-3-[4-(2-methylpropanoyl)piperazin-1-yl]pyrazine-2-carboximidamide?
The InChIKey is JNKJVHMCTNQTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N8O/c1-15(2)25(36)35-13-11-34(12-14-35)24-22(23(32-28)33-29)30-20(16-3-7-18(26)8-4-16)21(31-24)17-5-9-19(27)10-6-17/h3-10,15H,11-14,28-29H2,1-2H3,(H,32,33).
What are the key properties of N,N'-diamino-5,6-bis(4-fluorophenyl)-3-[4-(2-methylpropanoyl)piperazin-1-yl]pyrazine-2-carboximidamide?
N,N'-diamino-5,6-bis(4-fluorophenyl)-3-[4-(2-methylpropanoyl)piperazin-1-yl]pyrazine-2-carboximidamide has a molecular weight of 494.55 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-5,6-bis(4-fluorophenyl)-3-[4-(2-methylpropanoyl)piperazin-1-yl]pyrazine-2-carboximidamide is sourced from PubChem (CID 143313718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).