N-[2-amino-5-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide

C25H24F3N7O2 — CID 166557994

About N-[2-amino-5-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide

N-[2-amino-5-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide (PubChem CID 166557994) has the molecular formula C25H24F3N7O2 and a molecular weight of 511.51 g/mol. Its IUPAC name is N-[2-amino-5-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-amino-5-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
• PubChem CID: 166557994
• Molecular Formula: C25H24F3N7O2
• Molecular Weight: 511.51 g/mol
• Exact Mass: 511.19
• IUPAC Name: N-[2-amino-5-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
• SMILES: CCNc1cc(-c2ccccc2-c2nncn2C)cc(C(=O)Nc2cc(CO)cc(C(F)(F)F)c2N)n1
• InChI: InChI=1S/C25H24F3N7O2/c1-3-30-21-11-15(16-6-4-5-7-17(16)23-34-31-13-35(23)2)10-20(32-21)24(37)33-19-9-14(12-36)8-18(22(19)29)25(26,27)28/h4-11,13,36H,3,12,29H2,1-2H3,(H,30,32)(H,33,37)
• InChIKey: CSBJXWABOQSAMJ-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 130.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.51
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide?

The IUPAC name of N-[2-amino-5-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide (CID 166557994) is N-[2-amino-5-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[2-amino-5-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide?

The canonical SMILES for N-[2-amino-5-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide is CCNc1cc(-c2ccccc2-c2nncn2C)cc(C(=O)Nc2cc(CO)cc(C(F)(F)F)c2N)n1.

What is the InChIKey of N-[2-amino-5-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide?

The InChIKey is CSBJXWABOQSAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O2/c1-3-30-21-11-15(16-6-4-5-7-17(16)23-34-31-13-35(23)2)10-20(32-21)24(37)33-19-9-14(12-36)8-18(22(19)29)25(26,27)28/h4-11,13,36H,3,12,29H2,1-2H3,(H,30,32)(H,33,37).

What are the key properties of N-[2-amino-5-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide?

N-[2-amino-5-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide has a molecular weight of 511.51 g/mol, XLogP of 4.32, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-5-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 166557994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).