5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine

C29H28N6S — CID 145254612

About 5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine

5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine (PubChem CID 145254612) has the molecular formula C29H28N6S and a molecular weight of 492.65 g/mol. Its IUPAC name is 5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine.

Molecular Properties

• Compound Name: 5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine
• PubChem CID: 145254612
• Molecular Formula: C29H28N6S
• Molecular Weight: 492.65 g/mol
• Exact Mass: 492.21
• IUPAC Name: 5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine
• SMILES: C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cccs5)cncc4[nH]3)c2n1)CN1CCCC1
• InChI: InChI=1S/C29H28N6S/c1-3-19(18-35-11-5-6-12-35)14-20(4-2)23-9-10-24-28(32-23)29(34-33-24)25-15-21-22(27-8-7-13-36-27)16-30-17-26(21)31-25/h3-4,7-10,13-17,31H,1,5-6,11-12,18H2,2H3,(H,33,34)/b19-14+,20-4+
• InChIKey: TWKNHYXELCSSIF-AWDHPMJCSA-N
• XLogP: 6.84
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.65
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
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 5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine?

The IUPAC name of 5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine (CID 145254612) is 5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine.

What is the SMILES notation for 5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine?

The canonical SMILES for 5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cccs5)cncc4[nH]3)c2n1)CN1CCCC1.

What is the InChIKey of 5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine?

The InChIKey is TWKNHYXELCSSIF-AWDHPMJCSA-N. The full InChI is InChI=1S/C29H28N6S/c1-3-19(18-35-11-5-6-12-35)14-20(4-2)23-9-10-24-28(32-23)29(34-33-24)25-15-21-22(27-8-7-13-36-27)16-30-17-26(21)31-25/h3-4,7-10,13-17,31H,1,5-6,11-12,18H2,2H3,(H,33,34)/b19-14+,20-4+.

What are the key properties of 5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine?

5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine has a molecular weight of 492.65 g/mol, XLogP of 6.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine is sourced from PubChem (CID 145254612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).