3-cyano-N-(5-methyl-3-pyridinyl)-5-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid

C27H21F3N6O4 — CID 117075926

About 3-cyano-N-(5-methyl-3-pyridinyl)-5-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid

3-cyano-N-(5-methyl-3-pyridinyl)-5-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 117075926) has the molecular formula C27H21F3N6O4 and a molecular weight of 550.50 g/mol. Its IUPAC name is 3-cyano-N-(5-methyl-3-pyridinyl)-5-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-cyano-N-(5-methyl-3-pyridinyl)-5-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 117075926
• Molecular Formula: C27H21F3N6O4
• Molecular Weight: 550.50 g/mol
• Exact Mass: 550.16
• IUPAC Name: 3-cyano-N-(5-methyl-3-pyridinyl)-5-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cncc(NC(=O)c2cc(C#N)cc(-n3cc(NC(=O)Cc4ccccc4)cn3)c2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H20N6O2.C2HF3O2/c1-17-7-21(14-27-13-17)30-25(33)20-8-19(12-26)9-23(11-20)31-16-22(15-28-31)29-24(32)10-18-5-3-2-4-6-18;3-2(4,5)1(6)7/h2-9,11,13-16H,10H2,1H3,(H,29,32)(H,30,33);(H,6,7)
• InChIKey: VXJLHSJHKNYQIZ-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 150.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.50
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(5-methyl-3-pyridinyl)-5-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-cyano-N-(5-methyl-3-pyridinyl)-5-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid (CID 117075926) is 3-cyano-N-(5-methyl-3-pyridinyl)-5-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-cyano-N-(5-methyl-3-pyridinyl)-5-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-cyano-N-(5-methyl-3-pyridinyl)-5-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid is Cc1cncc(NC(=O)c2cc(C#N)cc(-n3cc(NC(=O)Cc4ccccc4)cn3)c2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-cyano-N-(5-methyl-3-pyridinyl)-5-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is VXJLHSJHKNYQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O2.C2HF3O2/c1-17-7-21(14-27-13-17)30-25(33)20-8-19(12-26)9-23(11-20)31-16-22(15-28-31)29-24(32)10-18-5-3-2-4-6-18;3-2(4,5)1(6)7/h2-9,11,13-16H,10H2,1H3,(H,29,32)(H,30,33);(H,6,7).

What are the key properties of 3-cyano-N-(5-methyl-3-pyridinyl)-5-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid?

3-cyano-N-(5-methyl-3-pyridinyl)-5-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 550.50 g/mol, XLogP of 4.51, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N-(5-methyl-3-pyridinyl)-5-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117075926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).