4-fluoro-5-[6-[4-(5-methylhexa-1,5-dien-2-yl)piperazin-1-yl]-3-pyridinyl]-N-[1-[6-methylidene-4-(trifluoromethyl)-1H-pyridin-3-yl]ethenyl]-2-(3,4,5-trimethylpiperazin-1-yl)aniline

C38H47F4N7 — CID 153380271

About 4-fluoro-5-[6-[4-(5-methylhexa-1,5-dien-2-yl)piperazin-1-yl]-3-pyridinyl]-N-[1-[6-methylidene-4-(trifluoromethyl)-1H-pyridin-3-yl]ethenyl]-2-(3,4,5-trimethylpiperazin-1-yl)aniline

4-fluoro-5-[6-[4-(5-methylhexa-1,5-dien-2-yl)piperazin-1-yl]-3-pyridinyl]-N-[1-[6-methylidene-4-(trifluoromethyl)-1H-pyridin-3-yl]ethenyl]-2-(3,4,5-trimethylpiperazin-1-yl)aniline (PubChem CID 153380271) has the molecular formula C38H47F4N7 and a molecular weight of 677.84 g/mol. Its IUPAC name is 4-fluoro-5-[6-[4-(5-methylhexa-1,5-dien-2-yl)piperazin-1-yl]-3-pyridinyl]-N-[1-[6-methylidene-4-(trifluoromethyl)-1H-pyridin-3-yl]ethenyl]-2-(3,4,5-trimethylpiperazin-1-yl)aniline.

Molecular Properties

• Compound Name: 4-fluoro-5-[6-[4-(5-methylhexa-1,5-dien-2-yl)piperazin-1-yl]-3-pyridinyl]-N-[1-[6-methylidene-4-(trifluoromethyl)-1H-pyridin-3-yl]ethenyl]-2-(3,4,5-trimethylpiperazin-1-yl)aniline
• PubChem CID: 153380271
• Molecular Formula: C38H47F4N7
• Molecular Weight: 677.84 g/mol
• Exact Mass: 677.38
• IUPAC Name: 4-fluoro-5-[6-[4-(5-methylhexa-1,5-dien-2-yl)piperazin-1-yl]-3-pyridinyl]-N-[1-[6-methylidene-4-(trifluoromethyl)-1H-pyridin-3-yl]ethenyl]-2-(3,4,5-trimethylpiperazin-1-yl)aniline
• SMILES: C=C(C)CCC(=C)N1CCN(c2ccc(-c3cc(NC(=C)C4=CNC(=C)C=C4C(F)(F)F)c(N4CC(C)N(C)C(C)C4)cc3F)cn2)CC1
• InChI: InChI=1S/C38H47F4N7/c1-24(2)9-10-26(4)47-13-15-48(16-14-47)37-12-11-30(20-44-37)31-18-35(36(19-34(31)39)49-22-27(5)46(8)28(6)23-49)45-29(7)32-21-43-25(3)17-33(32)38(40,41)42/h11-12,17-21,27-28,43,45H,1,3-4,7,9-10,13-16,22-23H2,2,5-6,8H3
• InChIKey: AGJVYDDSERWNAT-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 49.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.84
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-[6-[4-(5-methylhexa-1,5-dien-2-yl)piperazin-1-yl]-3-pyridinyl]-N-[1-[6-methylidene-4-(trifluoromethyl)-1H-pyridin-3-yl]ethenyl]-2-(3,4,5-trimethylpiperazin-1-yl)aniline?

The IUPAC name of 4-fluoro-5-[6-[4-(5-methylhexa-1,5-dien-2-yl)piperazin-1-yl]-3-pyridinyl]-N-[1-[6-methylidene-4-(trifluoromethyl)-1H-pyridin-3-yl]ethenyl]-2-(3,4,5-trimethylpiperazin-1-yl)aniline (CID 153380271) is 4-fluoro-5-[6-[4-(5-methylhexa-1,5-dien-2-yl)piperazin-1-yl]-3-pyridinyl]-N-[1-[6-methylidene-4-(trifluoromethyl)-1H-pyridin-3-yl]ethenyl]-2-(3,4,5-trimethylpiperazin-1-yl)aniline.

What is the SMILES notation for 4-fluoro-5-[6-[4-(5-methylhexa-1,5-dien-2-yl)piperazin-1-yl]-3-pyridinyl]-N-[1-[6-methylidene-4-(trifluoromethyl)-1H-pyridin-3-yl]ethenyl]-2-(3,4,5-trimethylpiperazin-1-yl)aniline?

The canonical SMILES for 4-fluoro-5-[6-[4-(5-methylhexa-1,5-dien-2-yl)piperazin-1-yl]-3-pyridinyl]-N-[1-[6-methylidene-4-(trifluoromethyl)-1H-pyridin-3-yl]ethenyl]-2-(3,4,5-trimethylpiperazin-1-yl)aniline is C=C(C)CCC(=C)N1CCN(c2ccc(-c3cc(NC(=C)C4=CNC(=C)C=C4C(F)(F)F)c(N4CC(C)N(C)C(C)C4)cc3F)cn2)CC1.

What is the InChIKey of 4-fluoro-5-[6-[4-(5-methylhexa-1,5-dien-2-yl)piperazin-1-yl]-3-pyridinyl]-N-[1-[6-methylidene-4-(trifluoromethyl)-1H-pyridin-3-yl]ethenyl]-2-(3,4,5-trimethylpiperazin-1-yl)aniline?

The InChIKey is AGJVYDDSERWNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47F4N7/c1-24(2)9-10-26(4)47-13-15-48(16-14-47)37-12-11-30(20-44-37)31-18-35(36(19-34(31)39)49-22-27(5)46(8)28(6)23-49)45-29(7)32-21-43-25(3)17-33(32)38(40,41)42/h11-12,17-21,27-28,43,45H,1,3-4,7,9-10,13-16,22-23H2,2,5-6,8H3.

What are the key properties of 4-fluoro-5-[6-[4-(5-methylhexa-1,5-dien-2-yl)piperazin-1-yl]-3-pyridinyl]-N-[1-[6-methylidene-4-(trifluoromethyl)-1H-pyridin-3-yl]ethenyl]-2-(3,4,5-trimethylpiperazin-1-yl)aniline?

4-fluoro-5-[6-[4-(5-methylhexa-1,5-dien-2-yl)piperazin-1-yl]-3-pyridinyl]-N-[1-[6-methylidene-4-(trifluoromethyl)-1H-pyridin-3-yl]ethenyl]-2-(3,4,5-trimethylpiperazin-1-yl)aniline has a molecular weight of 677.84 g/mol, XLogP of 7.82, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-5-[6-[4-(5-methylhexa-1,5-dien-2-yl)piperazin-1-yl]-3-pyridinyl]-N-[1-[6-methylidene-4-(trifluoromethyl)-1H-pyridin-3-yl]ethenyl]-2-(3,4,5-trimethylpiperazin-1-yl)aniline is sourced from PubChem (CID 153380271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).