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2-[4-[2-[[1-(difluoromethyl)-3-methoxypyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide

C25H20F6N6O3 — CID 159987105

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[4-[2-[[1-(difluoromethyl)-3-methoxypyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
SMILESCOc1nn(C(F)F)cc1Cc1ncc(-c2ccc(CC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c(F)c2)cn1
InChIInChI=1S/C25H20F6N6O3/c1-39-22-15(12-37(35-22)23(27)28)7-19-32-10-16(11-33-19)13-2-3-14(17(26)6-13)8-21(38)34-20-9-18(40-36-20)24(4-5-24)25(29,30)31/h2-3,6,9-12,23H,4-5,7-8H2,1H3,(H,34,36,38)
InChIKeyOGLYXYYBXZAMPA-UHFFFAOYSA-N
MW566.46 g/mol
LogP5.24
Rot. Bonds9

About 2-[4-[2-[[1-(difluoromethyl)-3-methoxypyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide

2-[4-[2-[[1-(difluoromethyl)-3-methoxypyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (PubChem CID 159987105) has the molecular formula C25H20F6N6O3 and a molecular weight of 566.46 g/mol. Its IUPAC name is 2-[4-[2-[[1-(difluoromethyl)-3-methoxypyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-[2-[[1-(difluoromethyl)-3-methoxypyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
PubChem CID159987105
Molecular FormulaC25H20F6N6O3
Molecular Weight566.46 g/mol
Exact Mass566.15
IUPAC Name2-[4-[2-[[1-(difluoromethyl)-3-methoxypyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
SMILESCOc1nn(C(F)F)cc1Cc1ncc(-c2ccc(CC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c(F)c2)cn1
InChIInChI=1S/C25H20F6N6O3/c1-39-22-15(12-37(35-22)23(27)28)7-19-32-10-16(11-33-19)13-2-3-14(17(26)6-13)8-21(38)34-20-9-18(40-36-20)24(4-5-24)25(29,30)31/h2-3,6,9-12,23H,4-5,7-8H2,1H3,(H,34,36,38)
InChIKeyOGLYXYYBXZAMPA-UHFFFAOYSA-N
XLogP5.24
TPSA107.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.46
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[2-[[1-(difluoromethyl)-3-methoxypyrazol-4-yl]methyl]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-(difluoromethyl)-3-methoxypyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
The IUPAC name of 2-[4-[2-[[1-(difluoromethyl)-3-methoxypyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (CID 159987105) is 2-[4-[2-[[1-(difluoromethyl)-3-methoxypyrazol-4-yl]methyl]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-(difluoromethyl)-3-methoxypyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
The canonical SMILES for 2-[4-[2-[[1-(difluoromethyl)-3-methoxypyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is COc1nn(C(F)F)cc1Cc1ncc(-c2ccc(CC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c(F)c2)cn1.
What is the InChIKey of 2-[4-[2-[[1-(difluoromethyl)-3-methoxypyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
The InChIKey is OGLYXYYBXZAMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F6N6O3/c1-39-22-15(12-37(35-22)23(27)28)7-19-32-10-16(11-33-19)13-2-3-14(17(26)6-13)8-21(38)34-20-9-18(40-36-20)24(4-5-24)25(29,30)31/h2-3,6,9-12,23H,4-5,7-8H2,1H3,(H,34,36,38).
What are the key properties of 2-[4-[2-[[1-(difluoromethyl)-3-methoxypyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
2-[4-[2-[[1-(difluoromethyl)-3-methoxypyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide has a molecular weight of 566.46 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[1-(difluoromethyl)-3-methoxypyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is sourced from PubChem (CID 159987105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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