5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide

C25H31F3N8O2 — CID 91133110

About 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide

5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide (PubChem CID 91133110) has the molecular formula C25H31F3N8O2 and a molecular weight of 532.57 g/mol. Its IUPAC name is 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
• PubChem CID: 91133110
• Molecular Formula: C25H31F3N8O2
• Molecular Weight: 532.57 g/mol
• Exact Mass: 532.25
• IUPAC Name: 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
• SMILES: [H]/N=C(/CN(N)c1cc(C(=O)Nc2cc(CN(C)C)c(OC)c(C(F)(F)F)c2)cnc1C)c1cnn(C)c1C
• InChI: InChI=1S/C25H31F3N8O2/c1-14-22(36(30)13-21(29)19-11-32-35(5)15(19)2)8-16(10-31-14)24(37)33-18-7-17(12-34(3)4)23(38-6)20(9-18)25(26,27)28/h7-11,29H,12-13,30H2,1-6H3,(H,33,37)/b29-21-
• InChIKey: WXCFFWRSPGAEKN-ANYBSYGZSA-N
• XLogP: 3.52
• TPSA: 125.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.57
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?

The IUPAC name of 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide (CID 91133110) is 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide.

What is the SMILES notation for 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?

The canonical SMILES for 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide is [H]/N=C(/CN(N)c1cc(C(=O)Nc2cc(CN(C)C)c(OC)c(C(F)(F)F)c2)cnc1C)c1cnn(C)c1C.

What is the InChIKey of 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?

The InChIKey is WXCFFWRSPGAEKN-ANYBSYGZSA-N. The full InChI is InChI=1S/C25H31F3N8O2/c1-14-22(36(30)13-21(29)19-11-32-35(5)15(19)2)8-16(10-31-14)24(37)33-18-7-17(12-34(3)4)23(38-6)20(9-18)25(26,27)28/h7-11,29H,12-13,30H2,1-6H3,(H,33,37)/b29-21-.

What are the key properties of 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?

5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide has a molecular weight of 532.57 g/mol, XLogP of 3.52, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 91133110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).