3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole

C33H35FN6 — CID 145253677

About 3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole

3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole (PubChem CID 145253677) has the molecular formula C33H35FN6 and a molecular weight of 534.68 g/mol. Its IUPAC name is 3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole.

Molecular Properties

• Compound Name: 3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole
• PubChem CID: 145253677
• Molecular Formula: C33H35FN6
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.29
• IUPAC Name: 3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole
• SMILES: C=C/C=C(/c1cc(F)cc(CCCN2CCCC2)c1)c1cc(-c2n[nH]c3ccc(-c4cnn(C)c4)cc23)[nH]c1C
• InChI: InChI=1S/C33H35FN6/c1-4-8-28(25-15-23(16-27(34)17-25)9-7-14-40-12-5-6-13-40)29-19-32(36-22(29)2)33-30-18-24(10-11-31(30)37-38-33)26-20-35-39(3)21-26/h4,8,10-11,15-21,36H,1,5-7,9,12-14H2,2-3H3,(H,37,38)/b28-8-
• InChIKey: XHINPLJFCHGZJL-IJFXDBOGSA-N
• XLogP: 7.05
• TPSA: 65.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
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 3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole?

The IUPAC name of 3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole (CID 145253677) is 3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole.

What is the SMILES notation for 3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole?

The canonical SMILES for 3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole is C=C/C=C(/c1cc(F)cc(CCCN2CCCC2)c1)c1cc(-c2n[nH]c3ccc(-c4cnn(C)c4)cc23)[nH]c1C.

What is the InChIKey of 3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole?

The InChIKey is XHINPLJFCHGZJL-IJFXDBOGSA-N. The full InChI is InChI=1S/C33H35FN6/c1-4-8-28(25-15-23(16-27(34)17-25)9-7-14-40-12-5-6-13-40)29-19-32(36-22(29)2)33-30-18-24(10-11-31(30)37-38-33)26-20-35-39(3)21-26/h4,8,10-11,15-21,36H,1,5-7,9,12-14H2,2-3H3,(H,37,38)/b28-8-.

What are the key properties of 3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole?

3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole has a molecular weight of 534.68 g/mol, XLogP of 7.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole is sourced from PubChem (CID 145253677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).