[2,2-difluoro-3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl] 2-(dimethylamino)acetate

C25H25F3N4O4 — CID 59281246

IUPAC[2,2-difluoro-3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl] 2-(dimethylamino)acetate
SMILESCc1nn(CC(F)(F)COC(=O)CN(C)C)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C25H25F3N4O4/c1-15-23(17-6-9-20-19(10-17)29-21(33)12-35-20)24(16-4-7-18(26)8-5-16)32(30-15)13-25(27,28)14-36-22(34)11-31(2)3/h4-10H,11-14H2,1-3H3,(H,29,33)
InChIKeyHZVVSQWTDWSUNQ-UHFFFAOYSA-N
MW502.49 g/mol
LogP3.74
Rot. Bonds8

About [2,2-difluoro-3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl] 2-(dimethylamino)acetate

[2,2-difluoro-3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl] 2-(dimethylamino)acetate (PubChem CID 59281246) has the molecular formula C25H25F3N4O4 and a molecular weight of 502.49 g/mol. Its IUPAC name is [2,2-difluoro-3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl] 2-(dimethylamino)acetate.

Molecular Properties

Compound Name[2,2-difluoro-3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl] 2-(dimethylamino)acetate
PubChem CID59281246
Molecular FormulaC25H25F3N4O4
Molecular Weight502.49 g/mol
Exact Mass502.18
IUPAC Name[2,2-difluoro-3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl] 2-(dimethylamino)acetate
SMILESCc1nn(CC(F)(F)COC(=O)CN(C)C)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C25H25F3N4O4/c1-15-23(17-6-9-20-19(10-17)29-21(33)12-35-20)24(16-4-7-18(26)8-5-16)32(30-15)13-25(27,28)14-36-22(34)11-31(2)3/h4-10H,11-14H2,1-3H3,(H,29,33)
InChIKeyHZVVSQWTDWSUNQ-UHFFFAOYSA-N
XLogP3.74
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl] 2-(dimethylamino)acetate?
The IUPAC name of [2,2-difluoro-3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl] 2-(dimethylamino)acetate (CID 59281246) is [2,2-difluoro-3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl] 2-(dimethylamino)acetate.
What is the SMILES notation for [2,2-difluoro-3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl] 2-(dimethylamino)acetate?
The canonical SMILES for [2,2-difluoro-3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl] 2-(dimethylamino)acetate is Cc1nn(CC(F)(F)COC(=O)CN(C)C)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of [2,2-difluoro-3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl] 2-(dimethylamino)acetate?
The InChIKey is HZVVSQWTDWSUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O4/c1-15-23(17-6-9-20-19(10-17)29-21(33)12-35-20)24(16-4-7-18(26)8-5-16)32(30-15)13-25(27,28)14-36-22(34)11-31(2)3/h4-10H,11-14H2,1-3H3,(H,29,33).
What are the key properties of [2,2-difluoro-3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl] 2-(dimethylamino)acetate?
[2,2-difluoro-3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl] 2-(dimethylamino)acetate has a molecular weight of 502.49 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl] 2-(dimethylamino)acetate is sourced from PubChem (CID 59281246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).