4-acetamido-N-[N-(3-fluorophenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide

C23H25FN6O2 — CID 46293529

IUPAC4-acetamido-N-[N-(3-fluorophenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)N/C(=N\Cc2c(C)nn(C)c2C)Nc2cccc(F)c2)cc1
InChIInChI=1S/C23H25FN6O2/c1-14-21(15(2)30(4)29-14)13-25-23(27-20-7-5-6-18(24)12-20)28-22(32)17-8-10-19(11-9-17)26-16(3)31/h5-12H,13H2,1-4H3,(H,26,31)(H2,25,27,28,32)
InChIKeyUTNLFCARVNUJRA-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.53
Rot. Bonds5

About 4-acetamido-N-[N-(3-fluorophenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide

4-acetamido-N-[N-(3-fluorophenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide (PubChem CID 46293529) has the molecular formula C23H25FN6O2 and a molecular weight of 436.49 g/mol. Its IUPAC name is 4-acetamido-N-[N-(3-fluorophenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-acetamido-N-[N-(3-fluorophenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
PubChem CID46293529
Molecular FormulaC23H25FN6O2
Molecular Weight436.49 g/mol
Exact Mass436.20
IUPAC Name4-acetamido-N-[N-(3-fluorophenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)N/C(=N\Cc2c(C)nn(C)c2C)Nc2cccc(F)c2)cc1
InChIInChI=1S/C23H25FN6O2/c1-14-21(15(2)30(4)29-14)13-25-23(27-20-7-5-6-18(24)12-20)28-22(32)17-8-10-19(11-9-17)26-16(3)31/h5-12H,13H2,1-4H3,(H,26,31)(H2,25,27,28,32)
InChIKeyUTNLFCARVNUJRA-UHFFFAOYSA-N
XLogP3.53
TPSA100.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-acetamido-N-[N-(3-methylsulfanylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293526
4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293527
N-[N-(3,4-dimethoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluorobenzamide
CID 46293613
4-tert-butyl-N-[N-(3-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293340
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-4-methylbenzamide
CID 46293722
3,4-dimethoxy-N-[N-(3-methoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293386
N-[N-(3-chloro-4-fluorophenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-(dimethylamino)benzamide
CID 46293319
4-tert-butyl-N-[N-(3,4-dimethoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293353
N-[N-(3-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 46293459
3,4-diethoxy-N-[N-(3-ethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293545
2-bromo-N-[N-(3-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293626
4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293077

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[N-(3-fluorophenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
The IUPAC name of 4-acetamido-N-[N-(3-fluorophenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide (CID 46293529) is 4-acetamido-N-[N-(3-fluorophenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide.
What is the SMILES notation for 4-acetamido-N-[N-(3-fluorophenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
The canonical SMILES for 4-acetamido-N-[N-(3-fluorophenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide is CC(=O)Nc1ccc(C(=O)N/C(=N\Cc2c(C)nn(C)c2C)Nc2cccc(F)c2)cc1.
What is the InChIKey of 4-acetamido-N-[N-(3-fluorophenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
The InChIKey is UTNLFCARVNUJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O2/c1-14-21(15(2)30(4)29-14)13-25-23(27-20-7-5-6-18(24)12-20)28-22(32)17-8-10-19(11-9-17)26-16(3)31/h5-12H,13H2,1-4H3,(H,26,31)(H2,25,27,28,32).
What are the key properties of 4-acetamido-N-[N-(3-fluorophenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
4-acetamido-N-[N-(3-fluorophenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide has a molecular weight of 436.49 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[N-(3-fluorophenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide is sourced from PubChem (CID 46293529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).