(2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]hexa-2,4-dien-1-amine

C42H43FN6 — CID 145254095

About (2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]hexa-2,4-dien-1-amine

(2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]hexa-2,4-dien-1-amine (PubChem CID 145254095) has the molecular formula C42H43FN6 and a molecular weight of 650.85 g/mol. Its IUPAC name is (2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]hexa-2,4-dien-1-amine.

Molecular Properties

• Compound Name: (2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]hexa-2,4-dien-1-amine
• PubChem CID: 145254095
• Molecular Formula: C42H43FN6
• Molecular Weight: 650.85 g/mol
• Exact Mass: 650.35
• IUPAC Name: (2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]hexa-2,4-dien-1-amine
• SMILES: C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cc(F)cc(CCCN6CCCC6)c5)ccnc4[nH]3)c2c1)CNCc1ccccc1
• InChI: InChI=1S/C42H43FN6/c1-3-29(27-44-28-30-11-6-5-7-12-30)21-32(4-2)33-14-15-39-38(25-33)41(48-47-39)40-26-37-36(16-17-45-42(37)46-40)34-22-31(23-35(43)24-34)13-10-20-49-18-8-9-19-49/h3-7,11-12,14-17,21-26,44H,1,8-10,13,18-20,27-28H2,2H3,(H,45,46)(H,47,48)/b29-21+,32-4+
• InChIKey: NWEQTGFSXPMBCY-ZKAYVVNOSA-N
• XLogP: 9.25
• TPSA: 72.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.85
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]hexa-2,4-dien-1-amine?

The IUPAC name of (2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]hexa-2,4-dien-1-amine (CID 145254095) is (2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]hexa-2,4-dien-1-amine.

What is the SMILES notation for (2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]hexa-2,4-dien-1-amine?

The canonical SMILES for (2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]hexa-2,4-dien-1-amine is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cc(F)cc(CCCN6CCCC6)c5)ccnc4[nH]3)c2c1)CNCc1ccccc1.

What is the InChIKey of (2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]hexa-2,4-dien-1-amine?

The InChIKey is NWEQTGFSXPMBCY-ZKAYVVNOSA-N. The full InChI is InChI=1S/C42H43FN6/c1-3-29(27-44-28-30-11-6-5-7-12-30)21-32(4-2)33-14-15-39-38(25-33)41(48-47-39)40-26-37-36(16-17-45-42(37)46-40)34-22-31(23-35(43)24-34)13-10-20-49-18-8-9-19-49/h3-7,11-12,14-17,21-26,44H,1,8-10,13,18-20,27-28H2,2H3,(H,45,46)(H,47,48)/b29-21+,32-4+.

What are the key properties of (2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]hexa-2,4-dien-1-amine?

(2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]hexa-2,4-dien-1-amine has a molecular weight of 650.85 g/mol, XLogP of 9.25, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]hexa-2,4-dien-1-amine is sourced from PubChem (CID 145254095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).