2-fluoro-N-[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino]benzamide

C23H23FN4O — CID 18833557

IUPAC2-fluoro-N-[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino]benzamide
SMILESCc1nn(-c2ccccc2)c2c1/C(=N/NC(=O)c1ccccc1F)CC(C)(C)C2
InChIInChI=1S/C23H23FN4O/c1-15-21-19(25-26-22(29)17-11-7-8-12-18(17)24)13-23(2,3)14-20(21)28(27-15)16-9-5-4-6-10-16/h4-12H,13-14H2,1-3H3,(H,26,29)/b25-19+
InChIKeyPGPIONFZBDPOTM-NCELDCMTSA-N
MW390.46 g/mol
LogP4.43
Rot. Bonds3

About 2-fluoro-N-[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino]benzamide

2-fluoro-N-[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino]benzamide (PubChem CID 18833557) has the molecular formula C23H23FN4O and a molecular weight of 390.46 g/mol. Its IUPAC name is 2-fluoro-N-[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino]benzamide
PubChem CID18833557
Molecular FormulaC23H23FN4O
Molecular Weight390.46 g/mol
Exact Mass390.19
IUPAC Name2-fluoro-N-[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino]benzamide
SMILESCc1nn(-c2ccccc2)c2c1/C(=N/NC(=O)c1ccccc1F)CC(C)(C)C2
InChIInChI=1S/C23H23FN4O/c1-15-21-19(25-26-22(29)17-11-7-8-12-18(17)24)13-23(2,3)14-20(21)28(27-15)16-9-5-4-6-10-16/h4-12H,13-14H2,1-3H3,(H,26,29)/b25-19+
InChIKeyPGPIONFZBDPOTM-NCELDCMTSA-N
XLogP4.43
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 2-fluoro-N-[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino]benzamide?
The IUPAC name of 2-fluoro-N-[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino]benzamide (CID 18833557) is 2-fluoro-N-[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino]benzamide.
What is the SMILES notation for 2-fluoro-N-[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino]benzamide?
The canonical SMILES for 2-fluoro-N-[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino]benzamide is Cc1nn(-c2ccccc2)c2c1/C(=N/NC(=O)c1ccccc1F)CC(C)(C)C2.
What is the InChIKey of 2-fluoro-N-[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino]benzamide?
The InChIKey is PGPIONFZBDPOTM-NCELDCMTSA-N. The full InChI is InChI=1S/C23H23FN4O/c1-15-21-19(25-26-22(29)17-11-7-8-12-18(17)24)13-23(2,3)14-20(21)28(27-15)16-9-5-4-6-10-16/h4-12H,13-14H2,1-3H3,(H,26,29)/b25-19+.
What are the key properties of 2-fluoro-N-[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino]benzamide?
2-fluoro-N-[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino]benzamide has a molecular weight of 390.46 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino]benzamide is sourced from PubChem (CID 18833557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).