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

C33H26F2N4O4 — CID 58567505

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

4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoic acid (PubChem CID 58567505) has the molecular formula C33H26F2N4O4 and a molecular weight of 580.59 g/mol. Its IUPAC name is 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoic acid
• PubChem CID: 58567505
• Molecular Formula: C33H26F2N4O4
• Molecular Weight: 580.59 g/mol
• Exact Mass: 580.19
• IUPAC Name: 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoic acid
• SMILES: Cc1c(C(=O)CCC#Cc2ccc3nc(Cc4ccc(C(=O)O)cc4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C
• InChI: InChI=1S/C33H26F2N4O4/c1-20-31(32(41)39(38(20)2)19-23-9-13-26(34)27(35)16-23)29(40)6-4-3-5-21-10-14-28-25(15-21)18-36-30(37-28)17-22-7-11-24(12-8-22)33(42)43/h7-16,18H,4,6,17,19H2,1-2H3,(H,42,43)
• InChIKey: HVIZPLVETHDROX-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 107.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.59
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoic acid (CID 58567505) is 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoic acid.

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

The canonical SMILES for 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoic acid is Cc1c(C(=O)CCC#Cc2ccc3nc(Cc4ccc(C(=O)O)cc4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C.

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

The InChIKey is HVIZPLVETHDROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F2N4O4/c1-20-31(32(41)39(38(20)2)19-23-9-13-26(34)27(35)16-23)29(40)6-4-3-5-21-10-14-28-25(15-21)18-36-30(37-28)17-22-7-11-24(12-8-22)33(42)43/h7-16,18H,4,6,17,19H2,1-2H3,(H,42,43).

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

4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoic acid has a molecular weight of 580.59 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoic acid is sourced from PubChem (CID 58567505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).