6-fluoro-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazole

C33H31F2N5 — CID 145035781

About 6-fluoro-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazole

6-fluoro-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazole (PubChem CID 145035781) has the molecular formula C33H31F2N5 and a molecular weight of 535.64 g/mol. Its IUPAC name is 6-fluoro-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazole.

Molecular Properties

• Compound Name: 6-fluoro-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazole
• PubChem CID: 145035781
• Molecular Formula: C33H31F2N5
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.25
• IUPAC Name: 6-fluoro-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazole
• SMILES: C=C/C(=C\C(=C/C)c1cc2c(-c3cc4c(-c5cccc(F)c5)ccnc4[nH]3)n[nH]c2cc1F)CN1CCCCC1
• InChI: InChI=1S/C33H31F2N5/c1-3-21(20-40-13-6-5-7-14-40)15-22(4-2)26-17-28-30(19-29(26)35)38-39-32(28)31-18-27-25(11-12-36-33(27)37-31)23-9-8-10-24(34)16-23/h3-4,8-12,15-19H,1,5-7,13-14,20H2,2H3,(H,36,37)(H,38,39)/b21-15+,22-4+
• InChIKey: ROEVHKUJBJHOEV-ZVYVJXLMSA-N
• XLogP: 8.05
• TPSA: 60.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	8.05
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 6-fluoro-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazole?

The IUPAC name of 6-fluoro-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazole (CID 145035781) is 6-fluoro-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazole.

What is the SMILES notation for 6-fluoro-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazole?

The canonical SMILES for 6-fluoro-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazole is C=C/C(=C\C(=C/C)c1cc2c(-c3cc4c(-c5cccc(F)c5)ccnc4[nH]3)n[nH]c2cc1F)CN1CCCCC1.

What is the InChIKey of 6-fluoro-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazole?

The InChIKey is ROEVHKUJBJHOEV-ZVYVJXLMSA-N. The full InChI is InChI=1S/C33H31F2N5/c1-3-21(20-40-13-6-5-7-14-40)15-22(4-2)26-17-28-30(19-29(26)35)38-39-32(28)31-18-27-25(11-12-36-33(27)37-31)23-9-8-10-24(34)16-23/h3-4,8-12,15-19H,1,5-7,13-14,20H2,2H3,(H,36,37)(H,38,39)/b21-15+,22-4+.

What are the key properties of 6-fluoro-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazole?

6-fluoro-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazole has a molecular weight of 535.64 g/mol, XLogP of 8.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazole is sourced from PubChem (CID 145035781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).