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

C25H23F4N7O3 — CID 126504872

IUPAC2-[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
SMILESCC(O)c1nn(C)cc1Nc1ncc(-c2ccc(CC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c(F)c2)cn1
InChIInChI=1S/C25H23F4N7O3/c1-13(37)22-18(12-36(2)34-22)32-23-30-10-16(11-31-23)14-3-4-15(17(26)7-14)8-21(38)33-20-9-19(39-35-20)24(5-6-24)25(27,28)29/h3-4,7,9-13,37H,5-6,8H2,1-2H3,(H,30,31,32)(H,33,35,38)
InChIKeyJLQKAIWBKZCEMM-UHFFFAOYSA-N
MW545.50 g/mol
LogP4.58
Rot. Bonds8

About 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

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 (PubChem CID 126504872) has the molecular formula C25H23F4N7O3 and a molecular weight of 545.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID126504872
Molecular FormulaC25H23F4N7O3
Molecular Weight545.50 g/mol
Exact Mass545.18
IUPAC Name2-[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
SMILESCC(O)c1nn(C)cc1Nc1ncc(-c2ccc(CC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c(F)c2)cn1
InChIInChI=1S/C25H23F4N7O3/c1-13(37)22-18(12-36(2)34-22)32-23-30-10-16(11-31-23)14-3-4-15(17(26)7-14)8-21(38)33-20-9-19(39-35-20)24(5-6-24)25(27,28)29/h3-4,7,9-13,37H,5-6,8H2,1-2H3,(H,30,31,32)(H,33,35,38)
InChIKeyJLQKAIWBKZCEMM-UHFFFAOYSA-N
XLogP4.58
TPSA130.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.50
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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-[(1,3,5-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-[(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-[[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-(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
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-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
CID 126505332
2-[2-fluoro-4-[2-[(3-isocyano-1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
CID 161384740
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-[[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-[[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
CID 126505231

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(O)c1nn(C)cc1Nc1ncc(-c2ccc(CC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c(F)c2)cn1.
What is the InChIKey of 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?
The InChIKey is JLQKAIWBKZCEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N7O3/c1-13(37)22-18(12-36(2)34-22)32-23-30-10-16(11-31-23)14-3-4-15(17(26)7-14)8-21(38)33-20-9-19(39-35-20)24(5-6-24)25(27,28)29/h3-4,7,9-13,37H,5-6,8H2,1-2H3,(H,30,31,32)(H,33,35,38).
What are the key properties of 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?
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 has a molecular weight of 545.50 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126504872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).