3-[3-fluoro-5-[(1Z)-1-[5-methyl-2-(5-pyridin-2-yl-1H-indazol-3-yl)-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N,N-dimethylpropan-1-amine

C31H31FN6 — CID 145036547

About 3-[3-fluoro-5-[(1Z)-1-[5-methyl-2-(5-pyridin-2-yl-1H-indazol-3-yl)-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N,N-dimethylpropan-1-amine

3-[3-fluoro-5-[(1Z)-1-[5-methyl-2-(5-pyridin-2-yl-1H-indazol-3-yl)-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N,N-dimethylpropan-1-amine (PubChem CID 145036547) has the molecular formula C31H31FN6 and a molecular weight of 506.63 g/mol. Its IUPAC name is 3-[3-fluoro-5-[(1Z)-1-[5-methyl-2-(5-pyridin-2-yl-1H-indazol-3-yl)-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N,N-dimethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[3-fluoro-5-[(1Z)-1-[5-methyl-2-(5-pyridin-2-yl-1H-indazol-3-yl)-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N,N-dimethylpropan-1-amine
• PubChem CID: 145036547
• Molecular Formula: C31H31FN6
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.26
• IUPAC Name: 3-[3-fluoro-5-[(1Z)-1-[5-methyl-2-(5-pyridin-2-yl-1H-indazol-3-yl)-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N,N-dimethylpropan-1-amine
• SMILES: C=C/C=C(/c1cc(F)cc(CCCN(C)C)c1)c1nc(-c2n[nH]c3ccc(-c4ccccn4)cc23)[nH]c1C
• InChI: InChI=1S/C31H31FN6/c1-5-9-25(23-16-21(17-24(32)18-23)10-8-15-38(3)4)29-20(2)34-31(35-29)30-26-19-22(12-13-28(26)36-37-30)27-11-6-7-14-33-27/h5-7,9,11-14,16-19H,1,8,10,15H2,2-4H3,(H,34,35)(H,36,37)/b25-9-
• InChIKey: SSZYGGQIAFBMEC-MWYAZZEHSA-N
• XLogP: 6.57
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	6.57
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-[3-fluoro-5-[(1Z)-1-[5-methyl-2-(5-pyridin-2-yl-1H-indazol-3-yl)-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N,N-dimethylpropan-1-amine?

The IUPAC name of 3-[3-fluoro-5-[(1Z)-1-[5-methyl-2-(5-pyridin-2-yl-1H-indazol-3-yl)-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N,N-dimethylpropan-1-amine (CID 145036547) is 3-[3-fluoro-5-[(1Z)-1-[5-methyl-2-(5-pyridin-2-yl-1H-indazol-3-yl)-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N,N-dimethylpropan-1-amine.

What is the SMILES notation for 3-[3-fluoro-5-[(1Z)-1-[5-methyl-2-(5-pyridin-2-yl-1H-indazol-3-yl)-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N,N-dimethylpropan-1-amine?

The canonical SMILES for 3-[3-fluoro-5-[(1Z)-1-[5-methyl-2-(5-pyridin-2-yl-1H-indazol-3-yl)-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N,N-dimethylpropan-1-amine is C=C/C=C(/c1cc(F)cc(CCCN(C)C)c1)c1nc(-c2n[nH]c3ccc(-c4ccccn4)cc23)[nH]c1C.

What is the InChIKey of 3-[3-fluoro-5-[(1Z)-1-[5-methyl-2-(5-pyridin-2-yl-1H-indazol-3-yl)-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N,N-dimethylpropan-1-amine?

The InChIKey is SSZYGGQIAFBMEC-MWYAZZEHSA-N. The full InChI is InChI=1S/C31H31FN6/c1-5-9-25(23-16-21(17-24(32)18-23)10-8-15-38(3)4)29-20(2)34-31(35-29)30-26-19-22(12-13-28(26)36-37-30)27-11-6-7-14-33-27/h5-7,9,11-14,16-19H,1,8,10,15H2,2-4H3,(H,34,35)(H,36,37)/b25-9-.

What are the key properties of 3-[3-fluoro-5-[(1Z)-1-[5-methyl-2-(5-pyridin-2-yl-1H-indazol-3-yl)-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N,N-dimethylpropan-1-amine?

3-[3-fluoro-5-[(1Z)-1-[5-methyl-2-(5-pyridin-2-yl-1H-indazol-3-yl)-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N,N-dimethylpropan-1-amine has a molecular weight of 506.63 g/mol, XLogP of 6.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-fluoro-5-[(1Z)-1-[5-methyl-2-(5-pyridin-2-yl-1H-indazol-3-yl)-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 145036547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).