N-phenyl-3-[4-[(1-phenylimidazol-2-yl)amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid

C27H21F3N6O3 — CID 117075981

IUPACN-phenyl-3-[4-[(1-phenylimidazol-2-yl)amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccccc1)c1cccc(-n2cc(Nc3nccn3-c3ccccc3)cn2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H20N6O.C2HF3O2/c32-24(28-20-9-3-1-4-10-20)19-8-7-13-23(16-19)31-18-21(17-27-31)29-25-26-14-15-30(25)22-11-5-2-6-12-22;3-2(4,5)1(6)7/h1-18H,(H,26,29)(H,28,32);(H,6,7)
InChIKeyYODUAEUXJZCLJA-UHFFFAOYSA-N
MW534.50 g/mol
LogP5.69
Rot. Bonds6

About N-phenyl-3-[4-[(1-phenylimidazol-2-yl)amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid

N-phenyl-3-[4-[(1-phenylimidazol-2-yl)amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 117075981) has the molecular formula C27H21F3N6O3 and a molecular weight of 534.50 g/mol. Its IUPAC name is N-phenyl-3-[4-[(1-phenylimidazol-2-yl)amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-phenyl-3-[4-[(1-phenylimidazol-2-yl)amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID117075981
Molecular FormulaC27H21F3N6O3
Molecular Weight534.50 g/mol
Exact Mass534.16
IUPAC NameN-phenyl-3-[4-[(1-phenylimidazol-2-yl)amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccccc1)c1cccc(-n2cc(Nc3nccn3-c3ccccc3)cn2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H20N6O.C2HF3O2/c32-24(28-20-9-3-1-4-10-20)19-8-7-13-23(16-19)31-18-21(17-27-31)29-25-26-14-15-30(25)22-11-5-2-6-12-22;3-2(4,5)1(6)7/h1-18H,(H,26,29)(H,28,32);(H,6,7)
InChIKeyYODUAEUXJZCLJA-UHFFFAOYSA-N
XLogP5.69
TPSA114.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.50
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-phenyl-3-[4-[(1-phenylimidazol-2-yl)amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid 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 N-phenyl-3-[4-[(1-phenylimidazol-2-yl)amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-phenyl-3-[4-[(1-phenylimidazol-2-yl)amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid (CID 117075981) is N-phenyl-3-[4-[(1-phenylimidazol-2-yl)amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-phenyl-3-[4-[(1-phenylimidazol-2-yl)amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-phenyl-3-[4-[(1-phenylimidazol-2-yl)amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccccc1)c1cccc(-n2cc(Nc3nccn3-c3ccccc3)cn2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-phenyl-3-[4-[(1-phenylimidazol-2-yl)amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is YODUAEUXJZCLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O.C2HF3O2/c32-24(28-20-9-3-1-4-10-20)19-8-7-13-23(16-19)31-18-21(17-27-31)29-25-26-14-15-30(25)22-11-5-2-6-12-22;3-2(4,5)1(6)7/h1-18H,(H,26,29)(H,28,32);(H,6,7).
What are the key properties of N-phenyl-3-[4-[(1-phenylimidazol-2-yl)amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid?
N-phenyl-3-[4-[(1-phenylimidazol-2-yl)amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 534.50 g/mol, XLogP of 5.69, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-3-[4-[(1-phenylimidazol-2-yl)amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117075981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).