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

C34H30F2N4O4 — CID 58567564

IUPACmethyl 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2ncc3cc(/C=C/CCC(=O)c4c(C)n(C)n(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)cc1
InChIInChI=1S/C34H30F2N4O4/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/h4,6,8-17,19H,5,7,18,20H2,1-3H3/b6-4+
InChIKeyXFQGYGABRCHJTC-GQCTYLIASA-N
MW596.63 g/mol
LogP5.82
Rot. Bonds10

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

methyl 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoate (PubChem CID 58567564) has the molecular formula C34H30F2N4O4 and a molecular weight of 596.63 g/mol. Its IUPAC name is methyl 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoate
PubChem CID58567564
Molecular FormulaC34H30F2N4O4
Molecular Weight596.63 g/mol
Exact Mass596.22
IUPAC Namemethyl 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2ncc3cc(/C=C/CCC(=O)c4c(C)n(C)n(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)cc1
InChIInChI=1S/C34H30F2N4O4/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/h4,6,8-17,19H,5,7,18,20H2,1-3H3/b6-4+
InChIKeyXFQGYGABRCHJTC-GQCTYLIASA-N
XLogP5.82
TPSA96.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.63
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

ethyl 4-(3-(2-aminoquinazolin-6-yl)-4-methyl-2-oxopyridin-1(2H)-yl)benzoate
CID 24879244
Methyl 4-[1-(4-fluorophenyl)-2-methylimidazo[4,5-c]quinolin-8-yl]benzoate
CID 168269416
2-(o-Fluorophenyl)-7-ethoxycarbonyl-6,8-dimethylquinazoline
CID 13365244
2-(o-Trifluoromethylphenyl)-7-ethoxycarbonyl-6,8-dimethylquinazoline
CID 13365245
Ethyl 2-fluoro-4-[6-(1-trityl-1H-pyrazol-4-yl)-quinazolin-4-yl]benzoate
CID 22031192
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
2-[(3,4-Difluorophenyl)methyl]-4-[5-[2-[(4-methoxyphenyl)methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one
CID 58567457
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
2-[(3,4-Difluorophenyl)methyl]-4-[5-[2-[[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one
CID 58567460
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoate (CID 58567564) is methyl 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoate is COC(=O)c1ccc(Cc2ncc3cc(/C=C/CCC(=O)c4c(C)n(C)n(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)cc1.
What is the InChIKey of methyl 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoate?
The InChIKey is XFQGYGABRCHJTC-GQCTYLIASA-N. The full InChI is InChI=1S/C34H30F2N4O4/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/h4,6,8-17,19H,5,7,18,20H2,1-3H3/b6-4+.
What are the key properties of methyl 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoate?
methyl 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoate has a molecular weight of 596.63 g/mol, XLogP of 5.82, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[(E)-5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-enyl]quinazolin-2-yl]methyl]benzoate is sourced from PubChem (CID 58567564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).