5-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine

C34H28FN5S — CID 145253795

About 5-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine

5-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine (PubChem CID 145253795) has the molecular formula C34H28FN5S and a molecular weight of 557.70 g/mol. Its IUPAC name is 5-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine.

Molecular Properties

• Compound Name: 5-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine
• PubChem CID: 145253795
• Molecular Formula: C34H28FN5S
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.20
• IUPAC Name: 5-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine
• SMILES: C=C/C=C(/c1ccc(F)s1)c1cc(-c2n[nH]c3ccc(-c4cncc(NC(=C)Cc5ccccc5)c4)cc23)[nH]c1C
• InChI: InChI=1S/C34H28FN5S/c1-4-8-27(32-13-14-33(35)41-32)28-18-31(38-22(28)3)34-29-17-24(11-12-30(29)39-40-34)25-16-26(20-36-19-25)37-21(2)15-23-9-6-5-7-10-23/h4-14,16-20,37-38H,1-2,15H2,3H3,(H,39,40)/b27-8+
• InChIKey: MBVCLONMIDZRFN-FLUNURKVSA-N
• XLogP: 8.92
• TPSA: 69.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	8.92
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 5-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine?

The IUPAC name of 5-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine (CID 145253795) is 5-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine.

What is the SMILES notation for 5-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine?

The canonical SMILES for 5-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine is C=C/C=C(/c1ccc(F)s1)c1cc(-c2n[nH]c3ccc(-c4cncc(NC(=C)Cc5ccccc5)c4)cc23)[nH]c1C.

What is the InChIKey of 5-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine?

The InChIKey is MBVCLONMIDZRFN-FLUNURKVSA-N. The full InChI is InChI=1S/C34H28FN5S/c1-4-8-27(32-13-14-33(35)41-32)28-18-31(38-22(28)3)34-29-17-24(11-12-30(29)39-40-34)25-16-26(20-36-19-25)37-21(2)15-23-9-6-5-7-10-23/h4-14,16-20,37-38H,1-2,15H2,3H3,(H,39,40)/b27-8+.

What are the key properties of 5-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine?

5-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine has a molecular weight of 557.70 g/mol, XLogP of 8.92, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine is sourced from PubChem (CID 145253795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).