N-[2-hydroxy-5-(methylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide

C23H24F3N7O2 — CID 166557091

IUPACN-[2-hydroxy-5-(methylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide
SMILES[H]/N=C(/c1cnn(C)c1-c1cccc(C(=O)Nc2cc(CNC)cc(C(F)(F)F)c2O)c1)N(C)/C=N/[H]
InChIInChI=1S/C23H24F3N7O2/c1-29-10-13-7-17(23(24,25)26)20(34)18(8-13)31-22(35)15-6-4-5-14(9-15)19-16(11-30-33(19)3)21(28)32(2)12-27/h4-9,11-12,27-29,34H,10H2,1-3H3,(H,31,35)/b27-12+,28-21-
InChIKeyABMFUUOJWUIZRS-IVKGZGDYSA-N
MW487.49 g/mol
LogP3.65
Rot. Bonds7

About N-[2-hydroxy-5-(methylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide

N-[2-hydroxy-5-(methylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide (PubChem CID 166557091) has the molecular formula C23H24F3N7O2 and a molecular weight of 487.49 g/mol. Its IUPAC name is N-[2-hydroxy-5-(methylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide.

Molecular Properties

Compound NameN-[2-hydroxy-5-(methylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide
PubChem CID166557091
Molecular FormulaC23H24F3N7O2
Molecular Weight487.49 g/mol
Exact Mass487.19
IUPAC NameN-[2-hydroxy-5-(methylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide
SMILES[H]/N=C(/c1cnn(C)c1-c1cccc(C(=O)Nc2cc(CNC)cc(C(F)(F)F)c2O)c1)N(C)/C=N/[H]
InChIInChI=1S/C23H24F3N7O2/c1-29-10-13-7-17(23(24,25)26)20(34)18(8-13)31-22(35)15-6-4-5-14(9-15)19-16(11-30-33(19)3)21(28)32(2)12-27/h4-9,11-12,27-29,34H,10H2,1-3H3,(H,31,35)/b27-12+,28-21-
InChIKeyABMFUUOJWUIZRS-IVKGZGDYSA-N
XLogP3.65
TPSA130.12 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 53.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-5-(methylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide?
The IUPAC name of N-[2-hydroxy-5-(methylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide (CID 166557091) is N-[2-hydroxy-5-(methylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide.
What is the SMILES notation for N-[2-hydroxy-5-(methylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide?
The canonical SMILES for N-[2-hydroxy-5-(methylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide is [H]/N=C(/c1cnn(C)c1-c1cccc(C(=O)Nc2cc(CNC)cc(C(F)(F)F)c2O)c1)N(C)/C=N/[H].
What is the InChIKey of N-[2-hydroxy-5-(methylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide?
The InChIKey is ABMFUUOJWUIZRS-IVKGZGDYSA-N. The full InChI is InChI=1S/C23H24F3N7O2/c1-29-10-13-7-17(23(24,25)26)20(34)18(8-13)31-22(35)15-6-4-5-14(9-15)19-16(11-30-33(19)3)21(28)32(2)12-27/h4-9,11-12,27-29,34H,10H2,1-3H3,(H,31,35)/b27-12+,28-21-.
What are the key properties of N-[2-hydroxy-5-(methylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide?
N-[2-hydroxy-5-(methylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide has a molecular weight of 487.49 g/mol, XLogP of 3.65, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-5-(methylaminomethyl)-3-(trifluoromethyl)phenyl]-3-[4-(N-methanimidoyl-N-methylcarbamimidoyl)-1-methylpyrazol-5-yl]benzamide is sourced from PubChem (CID 166557091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).