5-[(2E,4E,6S)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-dimethylocta-2,4,7-trien-4-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine

C31H30F2N6S — CID 162598514

About 5-[(2E,4E,6S)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-dimethylocta-2,4,7-trien-4-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine

5-[(2E,4E,6S)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-dimethylocta-2,4,7-trien-4-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine (PubChem CID 162598514) has the molecular formula C31H30F2N6S and a molecular weight of 556.69 g/mol. Its IUPAC name is 5-[(2E,4E,6S)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-dimethylocta-2,4,7-trien-4-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: 5-[(2E,4E,6S)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-dimethylocta-2,4,7-trien-4-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine
• PubChem CID: 162598514
• Molecular Formula: C31H30F2N6S
• Molecular Weight: 556.69 g/mol
• Exact Mass: 556.22
• IUPAC Name: 5-[(2E,4E,6S)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-dimethylocta-2,4,7-trien-4-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine
• SMILES: C=C[C@H](C)/C=C(\C=C(/C)CN1CCC(F)(F)C1)c1cc2c(-c3cc4c(-c5cccs5)cncc4[nH]3)n[nH]c2cn1
• InChI: InChI=1S/C31H30F2N6S/c1-4-19(2)10-21(11-20(3)17-39-8-7-31(32,33)18-39)25-13-23-28(16-35-25)37-38-30(23)26-12-22-24(29-6-5-9-40-29)14-34-15-27(22)36-26/h4-6,9-16,19,36H,1,7-8,17-18H2,2-3H3,(H,37,38)/b20-11+,21-10+/t19-/m0/s1
• InChIKey: CSHKFNLBOQREEE-DIMQYLDBSA-N
• XLogP: 7.72
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.69
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4E,6S)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-dimethylocta-2,4,7-trien-4-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine?

The IUPAC name of 5-[(2E,4E,6S)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-dimethylocta-2,4,7-trien-4-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine (CID 162598514) is 5-[(2E,4E,6S)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-dimethylocta-2,4,7-trien-4-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine.

What is the SMILES notation for 5-[(2E,4E,6S)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-dimethylocta-2,4,7-trien-4-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine?

The canonical SMILES for 5-[(2E,4E,6S)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-dimethylocta-2,4,7-trien-4-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine is C=C[C@H](C)/C=C(\C=C(/C)CN1CCC(F)(F)C1)c1cc2c(-c3cc4c(-c5cccs5)cncc4[nH]3)n[nH]c2cn1.

What is the InChIKey of 5-[(2E,4E,6S)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-dimethylocta-2,4,7-trien-4-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine?

The InChIKey is CSHKFNLBOQREEE-DIMQYLDBSA-N. The full InChI is InChI=1S/C31H30F2N6S/c1-4-19(2)10-21(11-20(3)17-39-8-7-31(32,33)18-39)25-13-23-28(16-35-25)37-38-30(23)26-12-22-24(29-6-5-9-40-29)14-34-15-27(22)36-26/h4-6,9-16,19,36H,1,7-8,17-18H2,2-3H3,(H,37,38)/b20-11+,21-10+/t19-/m0/s1.

What are the key properties of 5-[(2E,4E,6S)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-dimethylocta-2,4,7-trien-4-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine?

5-[(2E,4E,6S)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-dimethylocta-2,4,7-trien-4-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 556.69 g/mol, XLogP of 7.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2E,4E,6S)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-dimethylocta-2,4,7-trien-4-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 162598514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).