2-fluoro-5-[(2-phenylacetyl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid

C27H24F4N6O4 — CID 146345590

About 2-fluoro-5-[(2-phenylacetyl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid

2-fluoro-5-[(2-phenylacetyl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 146345590) has the molecular formula C27H24F4N6O4 and a molecular weight of 572.52 g/mol. Its IUPAC name is 2-fluoro-5-[(2-phenylacetyl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-fluoro-5-[(2-phenylacetyl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146345590
• Molecular Formula: C27H24F4N6O4
• Molecular Weight: 572.52 g/mol
• Exact Mass: 572.18
• IUPAC Name: 2-fluoro-5-[(2-phenylacetyl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(NC(=O)Cc3ccccc3)ccc2F)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H23FN6O2.C2HF3O2/c1-16(2)32-15-27-31-24(32)21-9-6-10-22(29-21)30-25(34)19-14-18(11-12-20(19)26)28-23(33)13-17-7-4-3-5-8-17;3-2(4,5)1(6)7/h3-12,14-16H,13H2,1-2H3,(H,28,33)(H,29,30,34);(H,6,7)
• InChIKey: HOYKRBHCNUJIOR-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 139.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.52
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(2-phenylacetyl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-fluoro-5-[(2-phenylacetyl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid (CID 146345590) is 2-fluoro-5-[(2-phenylacetyl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-fluoro-5-[(2-phenylacetyl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-fluoro-5-[(2-phenylacetyl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid is CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(NC(=O)Cc3ccccc3)ccc2F)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-fluoro-5-[(2-phenylacetyl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is HOYKRBHCNUJIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O2.C2HF3O2/c1-16(2)32-15-27-31-24(32)21-9-6-10-22(29-21)30-25(34)19-14-18(11-12-20(19)26)28-23(33)13-17-7-4-3-5-8-17;3-2(4,5)1(6)7/h3-12,14-16H,13H2,1-2H3,(H,28,33)(H,29,30,34);(H,6,7).

What are the key properties of 2-fluoro-5-[(2-phenylacetyl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid?

2-fluoro-5-[(2-phenylacetyl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 572.52 g/mol, XLogP of 5.13, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-5-[(2-phenylacetyl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146345590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).