(3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[(1Z)-1-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine

C40H48FN7 — CID 145253448

About (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[(1Z)-1-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine

(3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[(1Z)-1-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine (PubChem CID 145253448) has the molecular formula C40H48FN7 and a molecular weight of 645.87 g/mol. Its IUPAC name is (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[(1Z)-1-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[(1Z)-1-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine
• PubChem CID: 145253448
• Molecular Formula: C40H48FN7
• Molecular Weight: 645.87 g/mol
• Exact Mass: 645.40
• IUPAC Name: (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[(1Z)-1-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine
• SMILES: C=C/C=C(/c1cc(F)cc(CCCN(C)C)c1)c1nc(-c2n[nH]c3ccc(C(/C=C(\C=C)NC(=C)C4CCCCC4)=C/C)nc23)[nH]c1C
• InChI: InChI=1S/C40H48FN7/c1-8-15-34(31-22-28(23-32(41)24-31)16-14-21-48(6)7)37-27(5)43-40(45-37)39-38-36(46-47-39)20-19-35(44-38)29(9-2)25-33(10-3)42-26(4)30-17-12-11-13-18-30/h8-10,15,19-20,22-25,30,42H,1,3-4,11-14,16-18,21H2,2,5-7H3,(H,43,45)(H,46,47)/b29-9+,33-25+,34-15-
• InChIKey: HEVZGYHEVOQUPU-MRIDZBMMSA-N
• XLogP: 9.06
• TPSA: 85.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.87
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[(1Z)-1-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[(1Z)-1-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine (CID 145253448) is (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[(1Z)-1-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine.

What is the SMILES notation for (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[(1Z)-1-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[(1Z)-1-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine is C=C/C=C(/c1cc(F)cc(CCCN(C)C)c1)c1nc(-c2n[nH]c3ccc(C(/C=C(\C=C)NC(=C)C4CCCCC4)=C/C)nc23)[nH]c1C.

What is the InChIKey of (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[(1Z)-1-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine?

The InChIKey is HEVZGYHEVOQUPU-MRIDZBMMSA-N. The full InChI is InChI=1S/C40H48FN7/c1-8-15-34(31-22-28(23-32(41)24-31)16-14-21-48(6)7)37-27(5)43-40(45-37)39-38-36(46-47-39)20-19-35(44-38)29(9-2)25-33(10-3)42-26(4)30-17-12-11-13-18-30/h8-10,15,19-20,22-25,30,42H,1,3-4,11-14,16-18,21H2,2,5-7H3,(H,43,45)(H,46,47)/b29-9+,33-25+,34-15-.

What are the key properties of (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[(1Z)-1-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine?

(3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[(1Z)-1-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine has a molecular weight of 645.87 g/mol, XLogP of 9.06, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[(1Z)-1-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145253448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).