methyl 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoate

C34H28F2N4O4 — CID 58567642

About methyl 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoate

methyl 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoate (PubChem CID 58567642) has the molecular formula C34H28F2N4O4 and a molecular weight of 594.62 g/mol. Its IUPAC name is methyl 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoate
• PubChem CID: 58567642
• Molecular Formula: C34H28F2N4O4
• Molecular Weight: 594.62 g/mol
• Exact Mass: 594.21
• IUPAC Name: methyl 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoate
• SMILES: COC(=O)c1ccc(Cc2ncc3cc(C#CCCC(=O)c4c(C)n(C)n(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)cc1
• InChI: InChI=1S/C34H28F2N4O4/c1-21-32(33(42)40(39(21)2)20-24-10-14-27(35)28(36)17-24)30(41)7-5-4-6-22-11-15-29-26(16-22)19-37-31(38-29)18-23-8-12-25(13-9-23)34(43)44-3/h8-17,19H,5,7,18,20H2,1-3H3
• InChIKey: PWIYFBXTFUEKGP-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 96.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.62
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoate?

The IUPAC name of methyl 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoate (CID 58567642) is methyl 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoate.

What is the SMILES notation for methyl 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoate?

The canonical SMILES for methyl 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoate is COC(=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 methyl 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoate?

The InChIKey is PWIYFBXTFUEKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F2N4O4/c1-21-32(33(42)40(39(21)2)20-24-10-14-27(35)28(36)17-24)30(41)7-5-4-6-22-11-15-29-26(16-22)19-37-31(38-29)18-23-8-12-25(13-9-23)34(43)44-3/h8-17,19H,5,7,18,20H2,1-3H3.

What are the key properties of methyl 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoate?

methyl 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoate has a molecular weight of 594.62 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoate is sourced from PubChem (CID 58567642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).