N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide

C25H27F3N8O2 — CID 58563327

About N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide

N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide (PubChem CID 58563327) has the molecular formula C25H27F3N8O2 and a molecular weight of 528.54 g/mol. Its IUPAC name is N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide
• PubChem CID: 58563327
• Molecular Formula: C25H27F3N8O2
• Molecular Weight: 528.54 g/mol
• Exact Mass: 528.22
• IUPAC Name: N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide
• SMILES: COc1c(CN(C)C)cc(NC(=O)c2cnc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc1C(F)(F)F
• InChI: InChI=1S/C25H27F3N8O2/c1-14-22(36-13-21(32-33-36)19-11-30-35(5)15(19)2)8-16(10-29-14)24(37)31-18-7-17(12-34(3)4)23(38-6)20(9-18)25(26,27)28/h7-11,13H,12H2,1-6H3,(H,31,37)
• InChIKey: AEZMTCXBRQLBEN-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 102.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.54
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide?

The IUPAC name of N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide (CID 58563327) is N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide.

What is the SMILES notation for N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide?

The canonical SMILES for N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide is COc1c(CN(C)C)cc(NC(=O)c2cnc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc1C(F)(F)F.

What is the InChIKey of N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide?

The InChIKey is AEZMTCXBRQLBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N8O2/c1-14-22(36-13-21(32-33-36)19-11-30-35(5)15(19)2)8-16(10-29-14)24(37)31-18-7-17(12-34(3)4)23(38-6)20(9-18)25(26,27)28/h7-11,13H,12H2,1-6H3,(H,31,37).

What are the key properties of N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide?

N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 528.54 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 58563327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).