3-[[[(E)-2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-N,3-difluoroanilino]prop-1-enyl]-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]amino]methyl]pentan-1-ol

C38H43F3N4O3 — CID 129135506

About 3-[[[(E)-2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-N,3-difluoroanilino]prop-1-enyl]-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]amino]methyl]pentan-1-ol

3-[[[(E)-2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-N,3-difluoroanilino]prop-1-enyl]-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]amino]methyl]pentan-1-ol (PubChem CID 129135506) has the molecular formula C38H43F3N4O3 and a molecular weight of 660.78 g/mol. Its IUPAC name is 3-[[[(E)-2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-N,3-difluoroanilino]prop-1-enyl]-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]amino]methyl]pentan-1-ol.

Molecular Properties

• Compound Name: 3-[[[(E)-2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-N,3-difluoroanilino]prop-1-enyl]-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]amino]methyl]pentan-1-ol
• PubChem CID: 129135506
• Molecular Formula: C38H43F3N4O3
• Molecular Weight: 660.78 g/mol
• Exact Mass: 660.33
• IUPAC Name: 3-[[[(E)-2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-N,3-difluoroanilino]prop-1-enyl]-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]amino]methyl]pentan-1-ol
• SMILES: CCC(CCO)CN(/C=C(\C)c1ccc(C)cc1F)/C=C(\C)N(F)c1ccc(-c2cc(-c3ccc(OC)c(OC)c3)cnc2N)c(F)c1
• InChI: InChI=1S/C38H43F3N4O3/c1-7-27(14-15-46)23-44(21-25(3)31-11-8-24(2)16-34(31)39)22-26(4)45(41)30-10-12-32(35(40)19-30)33-17-29(20-43-38(33)42)28-9-13-36(47-5)37(18-28)48-6/h8-13,16-22,27,46H,7,14-15,23H2,1-6H3,(H2,42,43)/b25-21+,26-22+
• InChIKey: BHNJXIOIQUVYCW-CDTUYSNOSA-N
• XLogP: 8.93
• TPSA: 84.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.78
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[[(E)-2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-N,3-difluoroanilino]prop-1-enyl]-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]amino]methyl]pentan-1-ol?

The IUPAC name of 3-[[[(E)-2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-N,3-difluoroanilino]prop-1-enyl]-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]amino]methyl]pentan-1-ol (CID 129135506) is 3-[[[(E)-2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-N,3-difluoroanilino]prop-1-enyl]-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]amino]methyl]pentan-1-ol.

What is the SMILES notation for 3-[[[(E)-2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-N,3-difluoroanilino]prop-1-enyl]-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]amino]methyl]pentan-1-ol?

The canonical SMILES for 3-[[[(E)-2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-N,3-difluoroanilino]prop-1-enyl]-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]amino]methyl]pentan-1-ol is CCC(CCO)CN(/C=C(\C)c1ccc(C)cc1F)/C=C(\C)N(F)c1ccc(-c2cc(-c3ccc(OC)c(OC)c3)cnc2N)c(F)c1.

What is the InChIKey of 3-[[[(E)-2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-N,3-difluoroanilino]prop-1-enyl]-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]amino]methyl]pentan-1-ol?

The InChIKey is BHNJXIOIQUVYCW-CDTUYSNOSA-N. The full InChI is InChI=1S/C38H43F3N4O3/c1-7-27(14-15-46)23-44(21-25(3)31-11-8-24(2)16-34(31)39)22-26(4)45(41)30-10-12-32(35(40)19-30)33-17-29(20-43-38(33)42)28-9-13-36(47-5)37(18-28)48-6/h8-13,16-22,27,46H,7,14-15,23H2,1-6H3,(H2,42,43)/b25-21+,26-22+.

What are the key properties of 3-[[[(E)-2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-N,3-difluoroanilino]prop-1-enyl]-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]amino]methyl]pentan-1-ol?

3-[[[(E)-2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-N,3-difluoroanilino]prop-1-enyl]-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]amino]methyl]pentan-1-ol has a molecular weight of 660.78 g/mol, XLogP of 8.93, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[(E)-2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-N,3-difluoroanilino]prop-1-enyl]-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]amino]methyl]pentan-1-ol is sourced from PubChem (CID 129135506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).