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

C26H31F3N8O2 — CID 90904859

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

5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-6-methyl-N-[4-methyl-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 90904859) has the molecular formula C26H31F3N8O2 and a molecular weight of 544.58 g/mol. Its IUPAC name is 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-6-methyl-N-[4-methyl-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-6-methyl-N-[4-methyl-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• PubChem CID: 90904859
• Molecular Formula: C26H31F3N8O2
• Molecular Weight: 544.58 g/mol
• Exact Mass: 544.25
• IUPAC Name: 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-6-methyl-N-[4-methyl-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• SMILES: [H]/N=C(/CN(N)c1cc(C(=O)Nc2cc(N3CCOCC3)c(C)c(C(F)(F)F)c2)cnc1C)c1cnn(C)c1C
• InChI: InChI=1S/C26H31F3N8O2/c1-15-21(26(27,28)29)10-19(11-23(15)36-5-7-39-8-6-36)34-25(38)18-9-24(16(2)32-12-18)37(31)14-22(30)20-13-33-35(4)17(20)3/h9-13,30H,5-8,14,31H2,1-4H3,(H,34,38)/b30-22-
• InChIKey: FCGOKWCHBNIOQL-SWKFRHMKSA-N
• XLogP: 3.60
• TPSA: 125.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.58
LogP ≤ 5	3.60
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]-6-methyl-N-[4-methyl-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The IUPAC name of 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-6-methyl-N-[4-methyl-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 90904859) is 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-6-methyl-N-[4-methyl-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

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

The canonical SMILES for 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-6-methyl-N-[4-methyl-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide is [H]/N=C(/CN(N)c1cc(C(=O)Nc2cc(N3CCOCC3)c(C)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]-6-methyl-N-[4-methyl-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The InChIKey is FCGOKWCHBNIOQL-SWKFRHMKSA-N. The full InChI is InChI=1S/C26H31F3N8O2/c1-15-21(26(27,28)29)10-19(11-23(15)36-5-7-39-8-6-36)34-25(38)18-9-24(16(2)32-12-18)37(31)14-22(30)20-13-33-35(4)17(20)3/h9-13,30H,5-8,14,31H2,1-4H3,(H,34,38)/b30-22-.

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

5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-6-methyl-N-[4-methyl-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 544.58 g/mol, XLogP of 3.60, 7 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]-6-methyl-N-[4-methyl-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 90904859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).