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

C30H26N6O2S — CID 137280478

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

1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone (PubChem CID 137280478) has the molecular formula C30H26N6O2S and a molecular weight of 534.65 g/mol. Its IUPAC name is 1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone
• PubChem CID: 137280478
• Molecular Formula: C30H26N6O2S
• Molecular Weight: 534.65 g/mol
• Exact Mass: 534.18
• IUPAC Name: 1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone
• SMILES: CC(=O)c1ccc(-c2nccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(OC7CCCCC7)c6)cc45)cc23)s1
• InChI: InChI=1S/C30H26N6O2S/c1-17(37)27-7-8-28(39-27)30-21-13-25(34-23(21)9-10-32-30)29-22-12-24(33-16-26(22)35-36-29)18-11-20(15-31-14-18)38-19-5-3-2-4-6-19/h7-16,19,34H,2-6H2,1H3,(H,35,36)
• InChIKey: UCORXHSPMSEYNS-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.65
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone (CID 137280478) is 1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone.

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

The canonical SMILES for 1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2nccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(OC7CCCCC7)c6)cc45)cc23)s1.

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

The InChIKey is UCORXHSPMSEYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O2S/c1-17(37)27-7-8-28(39-27)30-21-13-25(34-23(21)9-10-32-30)29-22-12-24(33-16-26(22)35-36-29)18-11-20(15-31-14-18)38-19-5-3-2-4-6-19/h7-16,19,34H,2-6H2,1H3,(H,35,36).

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

1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone has a molecular weight of 534.65 g/mol, XLogP of 7.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 137280478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).