N-[3-[2-[5-[(2E,4E)-5-[(dimethylamino)methyl]hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine

C33H37FN8 — CID 137300319

About N-[3-[2-[5-[(2E,4E)-5-[(dimethylamino)methyl]hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine

N-[3-[2-[5-[(2E,4E)-5-[(dimethylamino)methyl]hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 137300319) has the molecular formula C33H37FN8 and a molecular weight of 564.71 g/mol. Its IUPAC name is N-[3-[2-[5-[(2E,4E)-5-[(dimethylamino)methyl]hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[3-[2-[5-[(2E,4E)-5-[(dimethylamino)methyl]hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
• PubChem CID: 137300319
• Molecular Formula: C33H37FN8
• Molecular Weight: 564.71 g/mol
• Exact Mass: 564.31
• IUPAC Name: N-[3-[2-[5-[(2E,4E)-5-[(dimethylamino)methyl]hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
• SMILES: C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4c(-c5cc(F)cc(NCCN(C)C)c5)cncc4[nH]3)c2c1)CN(C)C
• InChI: InChI=1S/C33H37FN8/c1-7-21(20-42(5)6)13-22(8-2)23-9-10-29-27(16-23)32(40-39-29)33-37-30-19-35-18-28(31(30)38-33)24-14-25(34)17-26(15-24)36-11-12-41(3)4/h7-10,13-19,36H,1,11-12,20H2,2-6H3,(H,37,38)(H,39,40)/b21-13+,22-8+
• InChIKey: ZMYLJWLMHDJTEY-TWAPEVEGSA-N
• XLogP: 6.36
• TPSA: 88.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.71
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[5-[(2E,4E)-5-[(dimethylamino)methyl]hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?

The IUPAC name of N-[3-[2-[5-[(2E,4E)-5-[(dimethylamino)methyl]hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (CID 137300319) is N-[3-[2-[5-[(2E,4E)-5-[(dimethylamino)methyl]hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine.

What is the SMILES notation for N-[3-[2-[5-[(2E,4E)-5-[(dimethylamino)methyl]hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?

The canonical SMILES for N-[3-[2-[5-[(2E,4E)-5-[(dimethylamino)methyl]hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4c(-c5cc(F)cc(NCCN(C)C)c5)cncc4[nH]3)c2c1)CN(C)C.

What is the InChIKey of N-[3-[2-[5-[(2E,4E)-5-[(dimethylamino)methyl]hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?

The InChIKey is ZMYLJWLMHDJTEY-TWAPEVEGSA-N. The full InChI is InChI=1S/C33H37FN8/c1-7-21(20-42(5)6)13-22(8-2)23-9-10-29-27(16-23)32(40-39-29)33-37-30-19-35-18-28(31(30)38-33)24-14-25(34)17-26(15-24)36-11-12-41(3)4/h7-10,13-19,36H,1,11-12,20H2,2-6H3,(H,37,38)(H,39,40)/b21-13+,22-8+.

What are the key properties of N-[3-[2-[5-[(2E,4E)-5-[(dimethylamino)methyl]hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?

N-[3-[2-[5-[(2E,4E)-5-[(dimethylamino)methyl]hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 564.71 g/mol, XLogP of 6.36, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[5-[(2E,4E)-5-[(dimethylamino)methyl]hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 137300319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).