3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[(2E,4Z)-5-(2-phenylethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine

C34H28FN5 — CID 145247586

About 3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[(2E,4Z)-5-(2-phenylethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine

3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[(2E,4Z)-5-(2-phenylethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine (PubChem CID 145247586) has the molecular formula C34H28FN5 and a molecular weight of 525.63 g/mol. Its IUPAC name is 3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[(2E,4Z)-5-(2-phenylethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: 3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[(2E,4Z)-5-(2-phenylethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine
• PubChem CID: 145247586
• Molecular Formula: C34H28FN5
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.23
• IUPAC Name: 3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[(2E,4Z)-5-(2-phenylethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine
• SMILES: C=C/C(=C\C(=C/C)c1cc2c(-c3cc4c(-c5cccc(F)c5)nccc4[nH]3)n[nH]c2cn1)CCc1ccccc1
• InChI: InChI=1S/C34H28FN5/c1-3-22(13-14-23-9-6-5-7-10-23)17-24(4-2)30-19-28-32(21-37-30)39-40-34(28)31-20-27-29(38-31)15-16-36-33(27)25-11-8-12-26(35)18-25/h3-12,15-21,38H,1,13-14H2,2H3,(H,39,40)/b22-17+,24-4+
• InChIKey: LBUULPJKWBBMGA-XWBXGESVSA-N
• XLogP: 8.46
• TPSA: 70.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[(2E,4Z)-5-(2-phenylethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine?

The IUPAC name of 3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[(2E,4Z)-5-(2-phenylethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine (CID 145247586) is 3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[(2E,4Z)-5-(2-phenylethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine.

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

The canonical SMILES for 3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[(2E,4Z)-5-(2-phenylethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine is C=C/C(=C\C(=C/C)c1cc2c(-c3cc4c(-c5cccc(F)c5)nccc4[nH]3)n[nH]c2cn1)CCc1ccccc1.

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

The InChIKey is LBUULPJKWBBMGA-XWBXGESVSA-N. The full InChI is InChI=1S/C34H28FN5/c1-3-22(13-14-23-9-6-5-7-10-23)17-24(4-2)30-19-28-32(21-37-30)39-40-34(28)31-20-27-29(38-31)15-16-36-33(27)25-11-8-12-26(35)18-25/h3-12,15-21,38H,1,13-14H2,2H3,(H,39,40)/b22-17+,24-4+.

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

3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[(2E,4Z)-5-(2-phenylethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 525.63 g/mol, XLogP of 8.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[(2E,4Z)-5-(2-phenylethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 145247586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).