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

C33H28F2N4O4 — CID 58567599

IUPAC4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoic acid
SMILESCc1c(C(=O)CC/C=C/c2ccc3nc(Cc4ccc(C(=O)O)cc4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C
InChIInChI=1S/C33H28F2N4O4/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/h3,5,7-16,18H,4,6,17,19H2,1-2H3,(H,42,43)/b5-3+
InChIKeyOHIQVQVIGXIIKJ-HWKANZROSA-N
MW582.61 g/mol
LogP5.73
Rot. Bonds10

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

4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoic acid (PubChem CID 58567599) has the molecular formula C33H28F2N4O4 and a molecular weight of 582.61 g/mol. Its IUPAC name is 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoic acid
PubChem CID58567599
Molecular FormulaC33H28F2N4O4
Molecular Weight582.61 g/mol
Exact Mass582.21
IUPAC Name4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoic acid
SMILESCc1c(C(=O)CC/C=C/c2ccc3nc(Cc4ccc(C(=O)O)cc4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C
InChIInChI=1S/C33H28F2N4O4/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/h3,5,7-16,18H,4,6,17,19H2,1-2H3,(H,42,43)/b5-3+
InChIKeyOHIQVQVIGXIIKJ-HWKANZROSA-N
XLogP5.73
TPSA107.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.61
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Cyclopentyl-4-(6-phenylquinazolin-4-yl)benzoic acid
CID 164611068
2-Fluoro-4-[6-(1-trityl-1H-pyrazol-4-yl)-quinazolin-4-yl]benzoic acid
CID 22031457
4-[[6-[(E)-3-[[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]benzoic acid
CID 44622451
methyl 4-[[6-[(E)-3-[[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]benzoate
CID 44622685
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
4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]-2-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 58567459
4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide
CID 58567463
3-[(3,4-difluorophenyl)methyl]-5-[(Z)-5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]-4-fluoropent-4-enoyl]pyrimidin-4-one
CID 58567473
4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 58567478
4-[(E)-5-(2-benzylquinazolin-6-yl)pent-4-enoyl]-2-[(3,4-difluorophenyl)methyl]pyridazin-3-one
CID 58567480
4-[[6-[5-[1-[(3,4-Difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzonitrile
CID 58567487
2-[(3,4-Difluorophenyl)methyl]-4-[5-[2-[[4-[5-(dimethylamino)pentanoyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one
CID 58567496

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoic acid (CID 58567599) is 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoic acid is Cc1c(C(=O)CC/C=C/c2ccc3nc(Cc4ccc(C(=O)O)cc4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C.
What is the InChIKey of 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoic acid?
The InChIKey is OHIQVQVIGXIIKJ-HWKANZROSA-N. The full InChI is InChI=1S/C33H28F2N4O4/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/h3,5,7-16,18H,4,6,17,19H2,1-2H3,(H,42,43)/b5-3+.
What are the key properties of 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoic acid?
4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoic acid has a molecular weight of 582.61 g/mol, XLogP of 5.73, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoic acid is sourced from PubChem (CID 58567599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).