(3E,5E)-N-but-1-en-2-yl-5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine

C28H26N6S — CID 145308708

About (3E,5E)-N-but-1-en-2-yl-5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine

(3E,5E)-N-but-1-en-2-yl-5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine (PubChem CID 145308708) has the molecular formula C28H26N6S and a molecular weight of 478.63 g/mol. Its IUPAC name is (3E,5E)-N-but-1-en-2-yl-5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-N-but-1-en-2-yl-5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
• PubChem CID: 145308708
• Molecular Formula: C28H26N6S
• Molecular Weight: 478.63 g/mol
• Exact Mass: 478.19
• IUPAC Name: (3E,5E)-N-but-1-en-2-yl-5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
• SMILES: C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4c(-c5cccs5)cncc4[nH]3)c2c1)NC(=C)CC
• InChI: InChI=1S/C28H26N6S/c1-5-17(4)30-20(7-3)13-18(6-2)19-10-11-23-21(14-19)27(34-33-23)28-31-24-16-29-15-22(26(24)32-28)25-9-8-12-35-25/h6-16,30H,3-5H2,1-2H3,(H,31,32)(H,33,34)/b18-6+,20-13+
• InChIKey: YNXILWFQPGROFN-RWMAFXSRSA-N
• XLogP: 7.22
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.63
LogP ≤ 5	7.22
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-but-1-en-2-yl-5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-N-but-1-en-2-yl-5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine (CID 145308708) is (3E,5E)-N-but-1-en-2-yl-5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine.

What is the SMILES notation for (3E,5E)-N-but-1-en-2-yl-5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-N-but-1-en-2-yl-5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4c(-c5cccs5)cncc4[nH]3)c2c1)NC(=C)CC.

What is the InChIKey of (3E,5E)-N-but-1-en-2-yl-5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?

The InChIKey is YNXILWFQPGROFN-RWMAFXSRSA-N. The full InChI is InChI=1S/C28H26N6S/c1-5-17(4)30-20(7-3)13-18(6-2)19-10-11-23-21(14-19)27(34-33-23)28-31-24-16-29-15-22(26(24)32-28)25-9-8-12-35-25/h6-16,30H,3-5H2,1-2H3,(H,31,32)(H,33,34)/b18-6+,20-13+.

What are the key properties of (3E,5E)-N-but-1-en-2-yl-5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?

(3E,5E)-N-but-1-en-2-yl-5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine has a molecular weight of 478.63 g/mol, XLogP of 7.22, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-N-but-1-en-2-yl-5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145308708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).