5-(5-cyclohexyloxy-3-pyridinyl)-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine

C28H24N6OS — CID 137038205

About 5-(5-cyclohexyloxy-3-pyridinyl)-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine

5-(5-cyclohexyloxy-3-pyridinyl)-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine (PubChem CID 137038205) has the molecular formula C28H24N6OS and a molecular weight of 492.61 g/mol. Its IUPAC name is 5-(5-cyclohexyloxy-3-pyridinyl)-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine.

Molecular Properties

• Compound Name: 5-(5-cyclohexyloxy-3-pyridinyl)-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine
• PubChem CID: 137038205
• Molecular Formula: C28H24N6OS
• Molecular Weight: 492.61 g/mol
• Exact Mass: 492.17
• IUPAC Name: 5-(5-cyclohexyloxy-3-pyridinyl)-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine
• SMILES: c1cc(-c2ccsc2)c2cc(-c3n[nH]c4ccc(-c5cncc(OC6CCCCC6)c5)nc34)[nH]c2n1
• InChI: InChI=1S/C28H24N6OS/c1-2-4-19(5-3-1)35-20-12-18(14-29-15-20)23-6-7-24-26(31-23)27(34-33-24)25-13-22-21(17-9-11-36-16-17)8-10-30-28(22)32-25/h6-16,19H,1-5H2,(H,30,32)(H,33,34)
• InChIKey: SZTIYIDAVKMRGG-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 92.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.61
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(5-cyclohexyloxy-3-pyridinyl)-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine?

The IUPAC name of 5-(5-cyclohexyloxy-3-pyridinyl)-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine (CID 137038205) is 5-(5-cyclohexyloxy-3-pyridinyl)-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine.

What is the SMILES notation for 5-(5-cyclohexyloxy-3-pyridinyl)-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine?

The canonical SMILES for 5-(5-cyclohexyloxy-3-pyridinyl)-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine is c1cc(-c2ccsc2)c2cc(-c3n[nH]c4ccc(-c5cncc(OC6CCCCC6)c5)nc34)[nH]c2n1.

What is the InChIKey of 5-(5-cyclohexyloxy-3-pyridinyl)-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine?

The InChIKey is SZTIYIDAVKMRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6OS/c1-2-4-19(5-3-1)35-20-12-18(14-29-15-20)23-6-7-24-26(31-23)27(34-33-24)25-13-22-21(17-9-11-36-16-17)8-10-30-28(22)32-25/h6-16,19H,1-5H2,(H,30,32)(H,33,34).

What are the key properties of 5-(5-cyclohexyloxy-3-pyridinyl)-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine?

5-(5-cyclohexyloxy-3-pyridinyl)-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine has a molecular weight of 492.61 g/mol, XLogP of 7.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-cyclohexyloxy-3-pyridinyl)-3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine is sourced from PubChem (CID 137038205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).