2-[4-[2-[[5-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide

C28H27F4N7O3 — CID 126505736

IUPAC2-[4-[2-[[5-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
SMILESCOCCn1ncc(Nc2ncc(-c3ccc(CC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c(F)c3)cn2)c1C1CC1
InChIInChI=1S/C28H27F4N7O3/c1-41-9-8-39-25(16-2-3-16)21(15-35-39)36-26-33-13-19(14-34-26)17-4-5-18(20(29)10-17)11-24(40)37-23-12-22(42-38-23)27(6-7-27)28(30,31)32/h4-5,10,12-16H,2-3,6-9,11H2,1H3,(H,33,34,36)(H,37,38,40)
InChIKeyIHBSXZXCQSHCPW-UHFFFAOYSA-N
MW585.56 g/mol
LogP5.51
Rot. Bonds11

About 2-[4-[2-[[5-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide

2-[4-[2-[[5-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (PubChem CID 126505736) has the molecular formula C28H27F4N7O3 and a molecular weight of 585.56 g/mol. Its IUPAC name is 2-[4-[2-[[5-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-[2-[[5-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
PubChem CID126505736
Molecular FormulaC28H27F4N7O3
Molecular Weight585.56 g/mol
Exact Mass585.21
IUPAC Name2-[4-[2-[[5-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
SMILESCOCCn1ncc(Nc2ncc(-c3ccc(CC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c(F)c3)cn2)c1C1CC1
InChIInChI=1S/C28H27F4N7O3/c1-41-9-8-39-25(16-2-3-16)21(15-35-39)36-26-33-13-19(14-34-26)17-4-5-18(20(29)10-17)11-24(40)37-23-12-22(42-38-23)27(6-7-27)28(30,31)32/h4-5,10,12-16H,2-3,6-9,11H2,1H3,(H,33,34,36)(H,37,38,40)
InChIKeyIHBSXZXCQSHCPW-UHFFFAOYSA-N
XLogP5.51
TPSA119.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.56
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[2-[[5-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide with MolForge

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Related Compounds

2-[2-fluoro-4-[2-[[1-[2-(2-methoxyethoxy)ethyl]-5-methylpyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
CID 126505278
2-[2-fluoro-4-[2-[[3-(2-methoxyethoxy)-1-methylpyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
CID 126505561
2-[2-fluoro-4-[2-[[1-[2-(2-methoxyethoxy)ethyl]-3-methylpyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
CID 126504940
2-[2-fluoro-4-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
CID 126507801
2-[2-fluoro-4-[2-[(5-methoxy-1H-pyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
CID 126504874
2-[4-[2-[[3-ethyl-1-(2-methoxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
CID 157273074
2-[2-fluoro-4-[2-[(3-methyltriazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
CID 126504900
2-[2-fluoro-4-[2-[[5-methyl-1-(2-prop-1-en-2-yloxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
CID 159452123
2-[2-fluoro-4-[2-[[3-methoxy-1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
CID 126504910
2-[2-fluoro-4-[2-[[3-(methoxymethyl)-1-methylpyrazol-4-yl]methyl]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
CID 147949489
2-[2-fluoro-4-[2-[[3-(1-hydroxyethyl)-1-methylpyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
CID 126504872
2-[2-fluoro-4-[2-[[1-(1-hydroxy-2-methylpropan-2-yl)-3-methoxypyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
CID 126504957

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[5-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
The IUPAC name of 2-[4-[2-[[5-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (CID 126505736) is 2-[4-[2-[[5-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide.
What is the SMILES notation for 2-[4-[2-[[5-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
The canonical SMILES for 2-[4-[2-[[5-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is COCCn1ncc(Nc2ncc(-c3ccc(CC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c(F)c3)cn2)c1C1CC1.
What is the InChIKey of 2-[4-[2-[[5-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
The InChIKey is IHBSXZXCQSHCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N7O3/c1-41-9-8-39-25(16-2-3-16)21(15-35-39)36-26-33-13-19(14-34-26)17-4-5-18(20(29)10-17)11-24(40)37-23-12-22(42-38-23)27(6-7-27)28(30,31)32/h4-5,10,12-16H,2-3,6-9,11H2,1H3,(H,33,34,36)(H,37,38,40).
What are the key properties of 2-[4-[2-[[5-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
2-[4-[2-[[5-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide has a molecular weight of 585.56 g/mol, XLogP of 5.51, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[5-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is sourced from PubChem (CID 126505736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).