(E)-3-(2-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid

C34H36F3N5O3 — CID 44536305

About (E)-3-(2-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid

(E)-3-(2-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid (PubChem CID 44536305) has the molecular formula C34H36F3N5O3 and a molecular weight of 619.69 g/mol. Its IUPAC name is (E)-3-(2-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (E)-3-(2-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44536305
• Molecular Formula: C34H36F3N5O3
• Molecular Weight: 619.69 g/mol
• Exact Mass: 619.28
• IUPAC Name: (E)-3-(2-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid
• SMILES: CCCNCc1ccc(-c2ccc(CN(Cc3cnc(C)cn3)C(=O)/C=C/c3ccccc3C)cc2)nc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H35N5O.C2HF3O2/c1-4-17-33-19-27-11-15-31(36-20-27)29-12-9-26(10-13-29)22-37(23-30-21-34-25(3)18-35-30)32(38)16-14-28-8-6-5-7-24(28)2;3-2(4,5)1(6)7/h5-16,18,20-21,33H,4,17,19,22-23H2,1-3H3;(H,6,7)/b16-14+
• InChIKey: KGEHBZXVUSWBIT-BACBYAOASA-N
• XLogP: 6.53
• TPSA: 108.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.69
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (E)-3-(2-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid (CID 44536305) is (E)-3-(2-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (E)-3-(2-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (E)-3-(2-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid is CCCNCc1ccc(-c2ccc(CN(Cc3cnc(C)cn3)C(=O)/C=C/c3ccccc3C)cc2)nc1.O=C(O)C(F)(F)F.

What is the InChIKey of (E)-3-(2-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid?

The InChIKey is KGEHBZXVUSWBIT-BACBYAOASA-N. The full InChI is InChI=1S/C32H35N5O.C2HF3O2/c1-4-17-33-19-27-11-15-31(36-20-27)29-12-9-26(10-13-29)22-37(23-30-21-34-25(3)18-35-30)32(38)16-14-28-8-6-5-7-24(28)2;3-2(4,5)1(6)7/h5-16,18,20-21,33H,4,17,19,22-23H2,1-3H3;(H,6,7)/b16-14+;.

What are the key properties of (E)-3-(2-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid?

(E)-3-(2-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid has a molecular weight of 619.69 g/mol, XLogP of 6.53, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).