4-N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid

C25H26F6N6O3 — CID 117075625

About 4-N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid

4-N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 117075625) has the molecular formula C25H26F6N6O3 and a molecular weight of 572.51 g/mol. Its IUPAC name is 4-N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid
• PubChem CID: 117075625
• Molecular Formula: C25H26F6N6O3
• Molecular Weight: 572.51 g/mol
• Exact Mass: 572.20
• IUPAC Name: 4-N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid
• SMILES: Cn1nc(C2CC2)cc1Nc1cc(Nc2ccc(N3CCOCC3)cc2)ncc1C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H25F3N6O.C2HF3O2/c1-31-22(13-19(30-31)15-2-3-15)29-20-12-21(27-14-18(20)23(24,25)26)28-16-4-6-17(7-5-16)32-8-10-33-11-9-32;3-2(4,5)1(6)7/h4-7,12-15H,2-3,8-11H2,1H3,(H2,27,28,29);(H,6,7)
• InChIKey: CZZMMDMADSDPSQ-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 104.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.51
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 117075625) is 4-N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid is Cn1nc(C2CC2)cc1Nc1cc(Nc2ccc(N3CCOCC3)cc2)ncc1C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid?

The InChIKey is CZZMMDMADSDPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O.C2HF3O2/c1-31-22(13-19(30-31)15-2-3-15)29-20-12-21(27-14-18(20)23(24,25)26)28-16-4-6-17(7-5-16)32-8-10-33-11-9-32;3-2(4,5)1(6)7/h4-7,12-15H,2-3,8-11H2,1H3,(H2,27,28,29);(H,6,7).

What are the key properties of 4-N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid?

4-N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 572.51 g/mol, XLogP of 5.67, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(3-cyclopropyl-1-methylpyrazol-5-yl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117075625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).