2-[2-acetyl-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-(1-methylpyrazol-3-yl)acetamide

C27H33FN6O2 — CID 133072719

IUPAC2-[2-acetyl-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-(1-methylpyrazol-3-yl)acetamide
SMILESCC(=O)N1CCCN(Cc2ccc(F)cc2)CCN(CC(=O)Nc2ccn(C)n2)Cc2ccccc21
InChIInChI=1S/C27H33FN6O2/c1-21(35)34-14-5-13-32(18-22-8-10-24(28)11-9-22)16-17-33(19-23-6-3-4-7-25(23)34)20-27(36)29-26-12-15-31(2)30-26/h3-4,6-12,15H,5,13-14,16-20H2,1-2H3,(H,29,30,36)
InChIKeyDCWGDUUPQMYKEG-UHFFFAOYSA-N
MW492.60 g/mol
LogP3.26
Rot. Bonds5

About 2-[2-acetyl-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-(1-methylpyrazol-3-yl)acetamide

2-[2-acetyl-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-(1-methylpyrazol-3-yl)acetamide (PubChem CID 133072719) has the molecular formula C27H33FN6O2 and a molecular weight of 492.60 g/mol. Its IUPAC name is 2-[2-acetyl-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-(1-methylpyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[2-acetyl-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-(1-methylpyrazol-3-yl)acetamide
PubChem CID133072719
Molecular FormulaC27H33FN6O2
Molecular Weight492.60 g/mol
Exact Mass492.26
IUPAC Name2-[2-acetyl-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-(1-methylpyrazol-3-yl)acetamide
SMILESCC(=O)N1CCCN(Cc2ccc(F)cc2)CCN(CC(=O)Nc2ccn(C)n2)Cc2ccccc21
InChIInChI=1S/C27H33FN6O2/c1-21(35)34-14-5-13-32(18-22-8-10-24(28)11-9-22)16-17-33(19-23-6-3-4-7-25(23)34)20-27(36)29-26-12-15-31(2)30-26/h3-4,6-12,15H,5,13-14,16-20H2,1-2H3,(H,29,30,36)
InChIKeyDCWGDUUPQMYKEG-UHFFFAOYSA-N
XLogP3.26
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-acetyl-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-(1-methylpyrazol-3-yl)acetamide 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

2-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-(1-methylpyrazol-4-yl)acetamide
CID 133065966
(2S)-1-[2-acetyl-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-amino-4-methylsulfanylbutan-1-one
CID 133066161
1-[9-(2-chloro-5-pyrrolidin-1-ylbenzoyl)-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133069910
2-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 110074712
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(1-methylpyrazol-3-yl)acetamide
CID 135112335
2-(4-benzylpiperazin-1-yl)-N-(4-fluorophenyl)acetamide
CID 847262
1-[9-[3-[2-(dimethylamino)ethoxy]benzoyl]-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133068719
2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 36855004
N-(4-ethylphenyl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 22195926
(2R)-1-(2-acetyl-6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-2-amino-3-(3,4-dichlorophenyl)propan-1-one
CID 110074344
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-fluorophenyl)acetamide
CID 16618233
2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-methylpropyl)acetamide
CID 30673207

Frequently Asked Questions

What is the IUPAC name of 2-[2-acetyl-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-(1-methylpyrazol-3-yl)acetamide?
The IUPAC name of 2-[2-acetyl-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-(1-methylpyrazol-3-yl)acetamide (CID 133072719) is 2-[2-acetyl-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-(1-methylpyrazol-3-yl)acetamide.
What is the SMILES notation for 2-[2-acetyl-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-(1-methylpyrazol-3-yl)acetamide?
The canonical SMILES for 2-[2-acetyl-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-(1-methylpyrazol-3-yl)acetamide is CC(=O)N1CCCN(Cc2ccc(F)cc2)CCN(CC(=O)Nc2ccn(C)n2)Cc2ccccc21.
What is the InChIKey of 2-[2-acetyl-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-(1-methylpyrazol-3-yl)acetamide?
The InChIKey is DCWGDUUPQMYKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O2/c1-21(35)34-14-5-13-32(18-22-8-10-24(28)11-9-22)16-17-33(19-23-6-3-4-7-25(23)34)20-27(36)29-26-12-15-31(2)30-26/h3-4,6-12,15H,5,13-14,16-20H2,1-2H3,(H,29,30,36).
What are the key properties of 2-[2-acetyl-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-(1-methylpyrazol-3-yl)acetamide?
2-[2-acetyl-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-(1-methylpyrazol-3-yl)acetamide has a molecular weight of 492.60 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetyl-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-N-(1-methylpyrazol-3-yl)acetamide is sourced from PubChem (CID 133072719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).