2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[4-(5-methoxypentanoyl)phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one

C38H36F2N4O4 — CID 58567446

About 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[4-(5-methoxypentanoyl)phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one

2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[4-(5-methoxypentanoyl)phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one (PubChem CID 58567446) has the molecular formula C38H36F2N4O4 and a molecular weight of 650.73 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[4-(5-methoxypentanoyl)phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one.

Molecular Properties

• Compound Name: 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[4-(5-methoxypentanoyl)phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one
• PubChem CID: 58567446
• Molecular Formula: C38H36F2N4O4
• Molecular Weight: 650.73 g/mol
• Exact Mass: 650.27
• IUPAC Name: 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[4-(5-methoxypentanoyl)phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one
• SMILES: COCCCCC(=O)c1ccc(Cc2ncc3cc(C#CCCC(=O)c4c(C)n(C)n(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)cc1
• InChI: InChI=1S/C38H36F2N4O4/c1-25-37(38(47)44(43(25)2)24-28-13-17-31(39)32(40)21-28)35(46)10-5-4-8-26-14-18-33-30(20-26)23-41-36(42-33)22-27-11-15-29(16-12-27)34(45)9-6-7-19-48-3/h11-18,20-21,23H,5-7,9-10,19,22,24H2,1-3H3
• InChIKey: WTGLZUIHHIAALY-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 96.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.73
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[4-(5-methoxypentanoyl)phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one?

The IUPAC name of 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[4-(5-methoxypentanoyl)phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one (CID 58567446) is 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[4-(5-methoxypentanoyl)phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one.

What is the SMILES notation for 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[4-(5-methoxypentanoyl)phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one?

The canonical SMILES for 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[4-(5-methoxypentanoyl)phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one is COCCCCC(=O)c1ccc(Cc2ncc3cc(C#CCCC(=O)c4c(C)n(C)n(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)cc1.

What is the InChIKey of 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[4-(5-methoxypentanoyl)phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one?

The InChIKey is WTGLZUIHHIAALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F2N4O4/c1-25-37(38(47)44(43(25)2)24-28-13-17-31(39)32(40)21-28)35(46)10-5-4-8-26-14-18-33-30(20-26)23-41-36(42-33)22-27-11-15-29(16-12-27)34(45)9-6-7-19-48-3/h11-18,20-21,23H,5-7,9-10,19,22,24H2,1-3H3.

What are the key properties of 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[4-(5-methoxypentanoyl)phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one?

2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[4-(5-methoxypentanoyl)phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one has a molecular weight of 650.73 g/mol, XLogP of 6.37, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[4-(5-methoxypentanoyl)phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one is sourced from PubChem (CID 58567446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).