4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-fluoro-6-[2-(1H-imidazol-2-ylmethylsulfanyl)ethylamino]benzonitrile

C24H27FN6OS — CID 68734911

IUPAC4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-fluoro-6-[2-(1H-imidazol-2-ylmethylsulfanyl)ethylamino]benzonitrile
SMILESCCc1nn(-c2cc(F)c(C#N)c(NCCSCc3ncc[nH]3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C24H27FN6OS/c1-4-18-23-20(11-24(2,3)12-21(23)32)31(30-18)15-9-17(25)16(13-26)19(10-15)27-7-8-33-14-22-28-5-6-29-22/h5-6,9-10,27H,4,7-8,11-12,14H2,1-3H3,(H,28,29)
InChIKeyAVRUCUPYMACECP-UHFFFAOYSA-N
MW466.59 g/mol
LogP4.67
Rot. Bonds8

About 4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-fluoro-6-[2-(1H-imidazol-2-ylmethylsulfanyl)ethylamino]benzonitrile

4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-fluoro-6-[2-(1H-imidazol-2-ylmethylsulfanyl)ethylamino]benzonitrile (PubChem CID 68734911) has the molecular formula C24H27FN6OS and a molecular weight of 466.59 g/mol. Its IUPAC name is 4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-fluoro-6-[2-(1H-imidazol-2-ylmethylsulfanyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-fluoro-6-[2-(1H-imidazol-2-ylmethylsulfanyl)ethylamino]benzonitrile
PubChem CID68734911
Molecular FormulaC24H27FN6OS
Molecular Weight466.59 g/mol
Exact Mass466.20
IUPAC Name4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-fluoro-6-[2-(1H-imidazol-2-ylmethylsulfanyl)ethylamino]benzonitrile
SMILESCCc1nn(-c2cc(F)c(C#N)c(NCCSCc3ncc[nH]3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C24H27FN6OS/c1-4-18-23-20(11-24(2,3)12-21(23)32)31(30-18)15-9-17(25)16(13-26)19(10-15)27-7-8-33-14-22-28-5-6-29-22/h5-6,9-10,27H,4,7-8,11-12,14H2,1-3H3,(H,28,29)
InChIKeyAVRUCUPYMACECP-UHFFFAOYSA-N
XLogP4.67
TPSA99.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-fluoro-6-[2-(1H-imidazol-2-ylmethylsulfanyl)ethylamino]benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-fluoro-6-[2-(1H-imidazol-2-ylmethylsulfanyl)ethylamino]benzonitrile?
The IUPAC name of 4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-fluoro-6-[2-(1H-imidazol-2-ylmethylsulfanyl)ethylamino]benzonitrile (CID 68734911) is 4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-fluoro-6-[2-(1H-imidazol-2-ylmethylsulfanyl)ethylamino]benzonitrile.
What is the SMILES notation for 4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-fluoro-6-[2-(1H-imidazol-2-ylmethylsulfanyl)ethylamino]benzonitrile?
The canonical SMILES for 4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-fluoro-6-[2-(1H-imidazol-2-ylmethylsulfanyl)ethylamino]benzonitrile is CCc1nn(-c2cc(F)c(C#N)c(NCCSCc3ncc[nH]3)c2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-fluoro-6-[2-(1H-imidazol-2-ylmethylsulfanyl)ethylamino]benzonitrile?
The InChIKey is AVRUCUPYMACECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6OS/c1-4-18-23-20(11-24(2,3)12-21(23)32)31(30-18)15-9-17(25)16(13-26)19(10-15)27-7-8-33-14-22-28-5-6-29-22/h5-6,9-10,27H,4,7-8,11-12,14H2,1-3H3,(H,28,29).
What are the key properties of 4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-fluoro-6-[2-(1H-imidazol-2-ylmethylsulfanyl)ethylamino]benzonitrile?
4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-fluoro-6-[2-(1H-imidazol-2-ylmethylsulfanyl)ethylamino]benzonitrile has a molecular weight of 466.59 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-fluoro-6-[2-(1H-imidazol-2-ylmethylsulfanyl)ethylamino]benzonitrile is sourced from PubChem (CID 68734911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).