4-[4-[2-[4-[[3-tert-butyl-5-(phenoxymethyl)pyrazol-1-yl]methyl]phenyl]ethylamino]-2-fluorophenyl]-1-[(2-methylpropan-2-yl)oxy]butan-2-one

C37H46FN3O3 — CID 143104046

IUPAC4-[4-[2-[4-[[3-tert-butyl-5-(phenoxymethyl)pyrazol-1-yl]methyl]phenyl]ethylamino]-2-fluorophenyl]-1-[(2-methylpropan-2-yl)oxy]butan-2-one
SMILESCC(C)(C)OCC(=O)CCc1ccc(NCCc2ccc(Cn3nc(C(C)(C)C)cc3COc3ccccc3)cc2)cc1F
InChIInChI=1S/C37H46FN3O3/c1-36(2,3)35-23-31(25-43-33-10-8-7-9-11-33)41(40-35)24-28-14-12-27(13-15-28)20-21-39-30-18-16-29(34(38)22-30)17-19-32(42)26-44-37(4,5)6/h7-16,18,22-23,39H,17,19-21,24-26H2,1-6H3
InChIKeyRYIMTYSQFNJIOW-UHFFFAOYSA-N
MW599.79 g/mol
LogP7.92
Rot. Bonds14

About 4-[4-[2-[4-[[3-tert-butyl-5-(phenoxymethyl)pyrazol-1-yl]methyl]phenyl]ethylamino]-2-fluorophenyl]-1-[(2-methylpropan-2-yl)oxy]butan-2-one

4-[4-[2-[4-[[3-tert-butyl-5-(phenoxymethyl)pyrazol-1-yl]methyl]phenyl]ethylamino]-2-fluorophenyl]-1-[(2-methylpropan-2-yl)oxy]butan-2-one (PubChem CID 143104046) has the molecular formula C37H46FN3O3 and a molecular weight of 599.79 g/mol. Its IUPAC name is 4-[4-[2-[4-[[3-tert-butyl-5-(phenoxymethyl)pyrazol-1-yl]methyl]phenyl]ethylamino]-2-fluorophenyl]-1-[(2-methylpropan-2-yl)oxy]butan-2-one.

Molecular Properties

Compound Name4-[4-[2-[4-[[3-tert-butyl-5-(phenoxymethyl)pyrazol-1-yl]methyl]phenyl]ethylamino]-2-fluorophenyl]-1-[(2-methylpropan-2-yl)oxy]butan-2-one
PubChem CID143104046
Molecular FormulaC37H46FN3O3
Molecular Weight599.79 g/mol
Exact Mass599.35
IUPAC Name4-[4-[2-[4-[[3-tert-butyl-5-(phenoxymethyl)pyrazol-1-yl]methyl]phenyl]ethylamino]-2-fluorophenyl]-1-[(2-methylpropan-2-yl)oxy]butan-2-one
SMILESCC(C)(C)OCC(=O)CCc1ccc(NCCc2ccc(Cn3nc(C(C)(C)C)cc3COc3ccccc3)cc2)cc1F
InChIInChI=1S/C37H46FN3O3/c1-36(2,3)35-23-31(25-43-33-10-8-7-9-11-33)41(40-35)24-28-14-12-27(13-15-28)20-21-39-30-18-16-29(34(38)22-30)17-19-32(42)26-44-37(4,5)6/h7-16,18,22-23,39H,17,19-21,24-26H2,1-6H3
InChIKeyRYIMTYSQFNJIOW-UHFFFAOYSA-N
XLogP7.92
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.79
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-[2-[4-[[3-tert-butyl-5-(phenoxymethyl)pyrazol-1-yl]methyl]phenyl]ethylamino]-2-fluorophenyl]-1-[(2-methylpropan-2-yl)oxy]butan-2-one with MolForge

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Related Compounds

calcium bis(3-[4-[[4-[[3-tert-butyl-5-(phenoxymethyl)pyrazol-1-yl]methyl]phenyl]methoxy]-2-fluorophenyl]propanoate)
CID 87441384
3-[2-fluoro-4-[[4-[[5-(phenoxymethyl)-3-propan-2-ylpyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoic acid
CID 143103967
methyl 4-[[3-tert-butyl-5-(2-phenylethyl)pyrazol-1-yl]methyl]benzoate
CID 23157206
6-(3,4-dichloroanilino)-1-(4-phenylmethoxyphenyl)hexan-3-one
CID 58328983
1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea
CID 58614972
N-[4-[2-(4-chlorophenyl)ethylamino]phenyl]-2-phenoxyacetamide
CID 112984120
(4-methylphenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate
CID 3634131
N-[1-[(4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-phenoxyacetamide
CID 6459561
N-[5-[2-(4-methoxyphenyl)ethylamino]-2-pyridinyl]-2-phenoxyacetamide
CID 113028482
N-(1-benzyl-3-tert-butylpyrazol-5-yl)-4-(methylamino)butanamide;hydrochloride
CID 119704768
3-[[4-[(2,4-difluorophenyl)methoxy]phenyl]methylamino]benzoic acid
CID 155531862
2-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)acetamide
CID 112604896

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-[[3-tert-butyl-5-(phenoxymethyl)pyrazol-1-yl]methyl]phenyl]ethylamino]-2-fluorophenyl]-1-[(2-methylpropan-2-yl)oxy]butan-2-one?
The IUPAC name of 4-[4-[2-[4-[[3-tert-butyl-5-(phenoxymethyl)pyrazol-1-yl]methyl]phenyl]ethylamino]-2-fluorophenyl]-1-[(2-methylpropan-2-yl)oxy]butan-2-one (CID 143104046) is 4-[4-[2-[4-[[3-tert-butyl-5-(phenoxymethyl)pyrazol-1-yl]methyl]phenyl]ethylamino]-2-fluorophenyl]-1-[(2-methylpropan-2-yl)oxy]butan-2-one.
What is the SMILES notation for 4-[4-[2-[4-[[3-tert-butyl-5-(phenoxymethyl)pyrazol-1-yl]methyl]phenyl]ethylamino]-2-fluorophenyl]-1-[(2-methylpropan-2-yl)oxy]butan-2-one?
The canonical SMILES for 4-[4-[2-[4-[[3-tert-butyl-5-(phenoxymethyl)pyrazol-1-yl]methyl]phenyl]ethylamino]-2-fluorophenyl]-1-[(2-methylpropan-2-yl)oxy]butan-2-one is CC(C)(C)OCC(=O)CCc1ccc(NCCc2ccc(Cn3nc(C(C)(C)C)cc3COc3ccccc3)cc2)cc1F.
What is the InChIKey of 4-[4-[2-[4-[[3-tert-butyl-5-(phenoxymethyl)pyrazol-1-yl]methyl]phenyl]ethylamino]-2-fluorophenyl]-1-[(2-methylpropan-2-yl)oxy]butan-2-one?
The InChIKey is RYIMTYSQFNJIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46FN3O3/c1-36(2,3)35-23-31(25-43-33-10-8-7-9-11-33)41(40-35)24-28-14-12-27(13-15-28)20-21-39-30-18-16-29(34(38)22-30)17-19-32(42)26-44-37(4,5)6/h7-16,18,22-23,39H,17,19-21,24-26H2,1-6H3.
What are the key properties of 4-[4-[2-[4-[[3-tert-butyl-5-(phenoxymethyl)pyrazol-1-yl]methyl]phenyl]ethylamino]-2-fluorophenyl]-1-[(2-methylpropan-2-yl)oxy]butan-2-one?
4-[4-[2-[4-[[3-tert-butyl-5-(phenoxymethyl)pyrazol-1-yl]methyl]phenyl]ethylamino]-2-fluorophenyl]-1-[(2-methylpropan-2-yl)oxy]butan-2-one has a molecular weight of 599.79 g/mol, XLogP of 7.92, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-[[3-tert-butyl-5-(phenoxymethyl)pyrazol-1-yl]methyl]phenyl]ethylamino]-2-fluorophenyl]-1-[(2-methylpropan-2-yl)oxy]butan-2-one is sourced from PubChem (CID 143104046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).