N-[[5-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine

C30H28FN5 — CID 145253733

About N-[[5-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine

N-[[5-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine (PubChem CID 145253733) has the molecular formula C30H28FN5 and a molecular weight of 477.59 g/mol. Its IUPAC name is N-[[5-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine.

Molecular Properties

• Compound Name: N-[[5-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine
• PubChem CID: 145253733
• Molecular Formula: C30H28FN5
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.23
• IUPAC Name: N-[[5-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine
• SMILES: C=C/C=C(/c1cccc(F)c1)c1cc(-c2n[nH]c3ccc(-c4cncc(CNCC)c4)cc23)[nH]c1C
• InChI: InChI=1S/C30H28FN5/c1-4-7-25(22-8-6-9-24(31)13-22)26-15-29(34-19(26)3)30-27-14-21(10-11-28(27)35-36-30)23-12-20(16-32-5-2)17-33-18-23/h4,6-15,17-18,32,34H,1,5,16H2,2-3H3,(H,35,36)/b25-7-
• InChIKey: CGWVUAANJCBPPW-ONAMSPKSSA-N
• XLogP: 6.79
• TPSA: 69.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	3
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 N-[[5-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine?

The IUPAC name of N-[[5-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine (CID 145253733) is N-[[5-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine.

What is the SMILES notation for N-[[5-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine?

The canonical SMILES for N-[[5-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine is C=C/C=C(/c1cccc(F)c1)c1cc(-c2n[nH]c3ccc(-c4cncc(CNCC)c4)cc23)[nH]c1C.

What is the InChIKey of N-[[5-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine?

The InChIKey is CGWVUAANJCBPPW-ONAMSPKSSA-N. The full InChI is InChI=1S/C30H28FN5/c1-4-7-25(22-8-6-9-24(31)13-22)26-15-29(34-19(26)3)30-27-14-21(10-11-28(27)35-36-30)23-12-20(16-32-5-2)17-33-18-23/h4,6-15,17-18,32,34H,1,5,16H2,2-3H3,(H,35,36)/b25-7-.

What are the key properties of N-[[5-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine?

N-[[5-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine has a molecular weight of 477.59 g/mol, XLogP of 6.79, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 145253733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).