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

C26H24F4N8O3 — CID 126504904

IUPAC2-[4-[2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
SMILESCN(C)C(=O)Cn1cc(Nc2ncc(-c3ccc(CC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c(F)c3)cn2)cn1
InChIInChI=1S/C26H24F4N8O3/c1-37(2)23(40)14-38-13-18(12-33-38)34-24-31-10-17(11-32-24)15-3-4-16(19(27)7-15)8-22(39)35-21-9-20(41-36-21)25(5-6-25)26(28,29)30/h3-4,7,9-13H,5-6,8,14H2,1-2H3,(H,31,32,34)(H,35,36,39)
InChIKeyXSOPFGYYWBSHPO-UHFFFAOYSA-N
MW572.52 g/mol
LogP4.07
Rot. Bonds9

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

2-[4-[2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (PubChem CID 126504904) has the molecular formula C26H24F4N8O3 and a molecular weight of 572.52 g/mol. Its IUPAC name is 2-[4-[2-[[1-[2-(dimethylamino)-2-oxoethyl]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-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
PubChem CID126504904
Molecular FormulaC26H24F4N8O3
Molecular Weight572.52 g/mol
Exact Mass572.19
IUPAC Name2-[4-[2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
SMILESCN(C)C(=O)Cn1cc(Nc2ncc(-c3ccc(CC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c(F)c3)cn2)cn1
InChIInChI=1S/C26H24F4N8O3/c1-37(2)23(40)14-38-13-18(12-33-38)34-24-31-10-17(11-32-24)15-3-4-16(19(27)7-15)8-22(39)35-21-9-20(41-36-21)25(5-6-25)26(28,29)30/h3-4,7,9-13H,5-6,8,14H2,1-2H3,(H,31,32,34)(H,35,36,39)
InChIKeyXSOPFGYYWBSHPO-UHFFFAOYSA-N
XLogP4.07
TPSA131.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.52
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[2-[[1-[2-(dimethylamino)-2-oxoethyl]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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[1-[2-(dimethylamino)-2-oxoethyl]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-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (CID 126504904) is 2-[4-[2-[[1-[2-(dimethylamino)-2-oxoethyl]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-[[1-[2-(dimethylamino)-2-oxoethyl]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-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is CN(C)C(=O)Cn1cc(Nc2ncc(-c3ccc(CC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c(F)c3)cn2)cn1.
What is the InChIKey of 2-[4-[2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
The InChIKey is XSOPFGYYWBSHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N8O3/c1-37(2)23(40)14-38-13-18(12-33-38)34-24-31-10-17(11-32-24)15-3-4-16(19(27)7-15)8-22(39)35-21-9-20(41-36-21)25(5-6-25)26(28,29)30/h3-4,7,9-13H,5-6,8,14H2,1-2H3,(H,31,32,34)(H,35,36,39).
What are the key properties of 2-[4-[2-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
2-[4-[2-[[1-[2-(dimethylamino)-2-oxoethyl]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 572.52 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[1-[2-(dimethylamino)-2-oxoethyl]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 126504904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).