2-[3-tert-butyl-1-(3,4-difluorophenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide

C31H32F2N4O4 — CID 44588775

IUPAC2-[3-tert-butyl-1-(3,4-difluorophenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
SMILESCC(C)(C)c1cc(C(=O)C(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C31H32F2N4O4/c1-31(2,3)28-19-26(37(35-28)20-8-9-23(32)24(33)18-20)29(38)30(39)34-25-10-11-27(22-7-5-4-6-21(22)25)41-17-14-36-12-15-40-16-13-36/h4-11,18-19H,12-17H2,1-3H3,(H,34,39)
InChIKeyFIBDYCUOIREXLZ-UHFFFAOYSA-N
MW562.62 g/mol
LogP5.13
Rot. Bonds8

About 2-[3-tert-butyl-1-(3,4-difluorophenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide

2-[3-tert-butyl-1-(3,4-difluorophenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide (PubChem CID 44588775) has the molecular formula C31H32F2N4O4 and a molecular weight of 562.62 g/mol. Its IUPAC name is 2-[3-tert-butyl-1-(3,4-difluorophenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[3-tert-butyl-1-(3,4-difluorophenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
PubChem CID44588775
Molecular FormulaC31H32F2N4O4
Molecular Weight562.62 g/mol
Exact Mass562.24
IUPAC Name2-[3-tert-butyl-1-(3,4-difluorophenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
SMILESCC(C)(C)c1cc(C(=O)C(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C31H32F2N4O4/c1-31(2,3)28-19-26(37(35-28)20-8-9-23(32)24(33)18-20)29(38)30(39)34-25-10-11-27(22-7-5-4-6-21(22)25)41-17-14-36-12-15-40-16-13-36/h4-11,18-19H,12-17H2,1-3H3,(H,34,39)
InChIKeyFIBDYCUOIREXLZ-UHFFFAOYSA-N
XLogP5.13
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.62
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-1-(3,4-difluorophenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide?
The IUPAC name of 2-[3-tert-butyl-1-(3,4-difluorophenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide (CID 44588775) is 2-[3-tert-butyl-1-(3,4-difluorophenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide.
What is the SMILES notation for 2-[3-tert-butyl-1-(3,4-difluorophenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide?
The canonical SMILES for 2-[3-tert-butyl-1-(3,4-difluorophenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide is CC(C)(C)c1cc(C(=O)C(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2ccc(F)c(F)c2)n1.
What is the InChIKey of 2-[3-tert-butyl-1-(3,4-difluorophenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide?
The InChIKey is FIBDYCUOIREXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N4O4/c1-31(2,3)28-19-26(37(35-28)20-8-9-23(32)24(33)18-20)29(38)30(39)34-25-10-11-27(22-7-5-4-6-21(22)25)41-17-14-36-12-15-40-16-13-36/h4-11,18-19H,12-17H2,1-3H3,(H,34,39).
What are the key properties of 2-[3-tert-butyl-1-(3,4-difluorophenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide?
2-[3-tert-butyl-1-(3,4-difluorophenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide has a molecular weight of 562.62 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-1-(3,4-difluorophenyl)pyrazol-5-yl]-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide is sourced from PubChem (CID 44588775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).