5-[(3E,5E)-5-amino-4-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazole-2-carboximidoyl]hepta-1,3,5-trien-2-yl]-N-(3-cyclohexylprop-1-en-2-yl)pyridin-3-amine;ethane

C45H60FN7 — CID 145035392

About 5-[(3E,5E)-5-amino-4-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazole-2-carboximidoyl]hepta-1,3,5-trien-2-yl]-N-(3-cyclohexylprop-1-en-2-yl)pyridin-3-amine;ethane

5-[(3E,5E)-5-amino-4-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazole-2-carboximidoyl]hepta-1,3,5-trien-2-yl]-N-(3-cyclohexylprop-1-en-2-yl)pyridin-3-amine;ethane (PubChem CID 145035392) has the molecular formula C45H60FN7 and a molecular weight of 718.02 g/mol. Its IUPAC name is 5-[(3E,5E)-5-amino-4-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazole-2-carboximidoyl]hepta-1,3,5-trien-2-yl]-N-(3-cyclohexylprop-1-en-2-yl)pyridin-3-amine;ethane.

Molecular Properties

• Compound Name: 5-[(3E,5E)-5-amino-4-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazole-2-carboximidoyl]hepta-1,3,5-trien-2-yl]-N-(3-cyclohexylprop-1-en-2-yl)pyridin-3-amine;ethane
• PubChem CID: 145035392
• Molecular Formula: C45H60FN7
• Molecular Weight: 718.02 g/mol
• Exact Mass: 717.49
• IUPAC Name: 5-[(3E,5E)-5-amino-4-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazole-2-carboximidoyl]hepta-1,3,5-trien-2-yl]-N-(3-cyclohexylprop-1-en-2-yl)pyridin-3-amine;ethane
• SMILES: CC.[H]/N=C(C(=C/C(=C)c1cncc(NC(=C)CC2CCCCC2)c1)/C(N)=C\C)\c1nc(/C(=C\C=C)c2cc(F)cc(CCCN3CCCC3)c2)c(C)[nH]1
• InChI: InChI=1S/C43H54FN7.C2H6/c1-6-14-38(34-23-33(24-36(44)25-34)17-13-20-51-18-11-12-19-51)42-31(5)49-43(50-42)41(46)39(40(45)7-2)21-29(3)35-26-37(28-47-27-35)48-30(4)22-32-15-9-8-10-16-32;1-2/h6-7,14,21,23-28,32,46,48H,1,3-4,8-13,15-20,22,45H2,2,5H3,(H,49,50);1-2H3/b38-14-,39-21+,40-7+,46-41-
• InChIKey: WQHYMJZZUJJPAZ-NYARLIOESA-N
• XLogP: 10.69
• TPSA: 106.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.02
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3E,5E)-5-amino-4-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazole-2-carboximidoyl]hepta-1,3,5-trien-2-yl]-N-(3-cyclohexylprop-1-en-2-yl)pyridin-3-amine;ethane?

The IUPAC name of 5-[(3E,5E)-5-amino-4-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazole-2-carboximidoyl]hepta-1,3,5-trien-2-yl]-N-(3-cyclohexylprop-1-en-2-yl)pyridin-3-amine;ethane (CID 145035392) is 5-[(3E,5E)-5-amino-4-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazole-2-carboximidoyl]hepta-1,3,5-trien-2-yl]-N-(3-cyclohexylprop-1-en-2-yl)pyridin-3-amine;ethane.

What is the SMILES notation for 5-[(3E,5E)-5-amino-4-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazole-2-carboximidoyl]hepta-1,3,5-trien-2-yl]-N-(3-cyclohexylprop-1-en-2-yl)pyridin-3-amine;ethane?

The canonical SMILES for 5-[(3E,5E)-5-amino-4-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazole-2-carboximidoyl]hepta-1,3,5-trien-2-yl]-N-(3-cyclohexylprop-1-en-2-yl)pyridin-3-amine;ethane is CC.[H]/N=C(C(=C/C(=C)c1cncc(NC(=C)CC2CCCCC2)c1)/C(N)=C\C)\c1nc(/C(=C\C=C)c2cc(F)cc(CCCN3CCCC3)c2)c(C)[nH]1.

What is the InChIKey of 5-[(3E,5E)-5-amino-4-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazole-2-carboximidoyl]hepta-1,3,5-trien-2-yl]-N-(3-cyclohexylprop-1-en-2-yl)pyridin-3-amine;ethane?

The InChIKey is WQHYMJZZUJJPAZ-NYARLIOESA-N. The full InChI is InChI=1S/C43H54FN7.C2H6/c1-6-14-38(34-23-33(24-36(44)25-34)17-13-20-51-18-11-12-19-51)42-31(5)49-43(50-42)41(46)39(40(45)7-2)21-29(3)35-26-37(28-47-27-35)48-30(4)22-32-15-9-8-10-16-32;1-2/h6-7,14,21,23-28,32,46,48H,1,3-4,8-13,15-20,22,45H2,2,5H3,(H,49,50);1-2H3/b38-14-,39-21+,40-7+,46-41-;.

What are the key properties of 5-[(3E,5E)-5-amino-4-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazole-2-carboximidoyl]hepta-1,3,5-trien-2-yl]-N-(3-cyclohexylprop-1-en-2-yl)pyridin-3-amine;ethane?

5-[(3E,5E)-5-amino-4-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazole-2-carboximidoyl]hepta-1,3,5-trien-2-yl]-N-(3-cyclohexylprop-1-en-2-yl)pyridin-3-amine;ethane has a molecular weight of 718.02 g/mol, XLogP of 10.69, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3E,5E)-5-amino-4-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazole-2-carboximidoyl]hepta-1,3,5-trien-2-yl]-N-(3-cyclohexylprop-1-en-2-yl)pyridin-3-amine;ethane is sourced from PubChem (CID 145035392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).