N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enylidene]amino]prop-2-enamide

C27H30F3N9O — CID 89084451

About N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enylidene]amino]prop-2-enamide

N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enylidene]amino]prop-2-enamide (PubChem CID 89084451) has the molecular formula C27H30F3N9O and a molecular weight of 553.59 g/mol. Its IUPAC name is N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enylidene]amino]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enylidene]amino]prop-2-enamide
• PubChem CID: 89084451
• Molecular Formula: C27H30F3N9O
• Molecular Weight: 553.59 g/mol
• Exact Mass: 553.25
• IUPAC Name: N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enylidene]amino]prop-2-enamide
• SMILES: C=C(/N=C/C=C(\C)C(F)(F)F)C(=O)Nc1cnc(C)c(-n2cc(-c3cncc(N4CCN(CC)CC4)c3)nn2)c1
• InChI: InChI=1S/C27H30F3N9O/c1-5-37-8-10-38(11-9-37)23-12-21(14-31-16-23)24-17-39(36-35-24)25-13-22(15-33-19(25)3)34-26(40)20(4)32-7-6-18(2)27(28,29)30/h6-7,12-17H,4-5,8-11H2,1-3H3,(H,34,40)/b18-6+,32-7+
• InChIKey: YIGXFEGJCSWDLM-DTCIYGDASA-N
• XLogP: 4.21
• TPSA: 104.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.59
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enylidene]amino]prop-2-enamide?

The IUPAC name of N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enylidene]amino]prop-2-enamide (CID 89084451) is N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enylidene]amino]prop-2-enamide.

What is the SMILES notation for N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enylidene]amino]prop-2-enamide?

The canonical SMILES for N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enylidene]amino]prop-2-enamide is C=C(/N=C/C=C(\C)C(F)(F)F)C(=O)Nc1cnc(C)c(-n2cc(-c3cncc(N4CCN(CC)CC4)c3)nn2)c1.

What is the InChIKey of N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enylidene]amino]prop-2-enamide?

The InChIKey is YIGXFEGJCSWDLM-DTCIYGDASA-N. The full InChI is InChI=1S/C27H30F3N9O/c1-5-37-8-10-38(11-9-37)23-12-21(14-31-16-23)24-17-39(36-35-24)25-13-22(15-33-19(25)3)34-26(40)20(4)32-7-6-18(2)27(28,29)30/h6-7,12-17H,4-5,8-11H2,1-3H3,(H,34,40)/b18-6+,32-7+.

What are the key properties of N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enylidene]amino]prop-2-enamide?

N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enylidene]amino]prop-2-enamide has a molecular weight of 553.59 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-2-[[(E)-4,4,4-trifluoro-3-methylbut-2-enylidene]amino]prop-2-enamide is sourced from PubChem (CID 89084451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).