3-[1-[5-bromo-4-(2-methoxypyrimidin-5-yl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide

C17H13BrF2N4O5 — CID 70980489

IUPAC3-[1-[5-bromo-4-(2-methoxypyrimidin-5-yl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide
SMILESCOc1ncc(-c2nc(C(CO)Oc3ccc(F)c(C(N)=O)c3F)oc2Br)cn1
InChIInChI=1S/C17H13BrF2N4O5/c1-27-17-22-4-7(5-23-17)13-14(18)29-16(24-13)10(6-25)28-9-3-2-8(19)11(12(9)20)15(21)26/h2-5,10,25H,6H2,1H3,(H2,21,26)
InChIKeyOVAWOFCMFMZHAN-UHFFFAOYSA-N
MW471.21 g/mol
LogP2.39
Rot. Bonds7

About 3-[1-[5-bromo-4-(2-methoxypyrimidin-5-yl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide

3-[1-[5-bromo-4-(2-methoxypyrimidin-5-yl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide (PubChem CID 70980489) has the molecular formula C17H13BrF2N4O5 and a molecular weight of 471.21 g/mol. Its IUPAC name is 3-[1-[5-bromo-4-(2-methoxypyrimidin-5-yl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide.

Molecular Properties

Compound Name3-[1-[5-bromo-4-(2-methoxypyrimidin-5-yl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide
PubChem CID70980489
Molecular FormulaC17H13BrF2N4O5
Molecular Weight471.21 g/mol
Exact Mass470.00
IUPAC Name3-[1-[5-bromo-4-(2-methoxypyrimidin-5-yl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide
SMILESCOc1ncc(-c2nc(C(CO)Oc3ccc(F)c(C(N)=O)c3F)oc2Br)cn1
InChIInChI=1S/C17H13BrF2N4O5/c1-27-17-22-4-7(5-23-17)13-14(18)29-16(24-13)10(6-25)28-9-3-2-8(19)11(12(9)20)15(21)26/h2-5,10,25H,6H2,1H3,(H2,21,26)
InChIKeyOVAWOFCMFMZHAN-UHFFFAOYSA-N
XLogP2.39
TPSA133.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.21
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[1-[5-bromo-4-(1,3-thiazol-5-yl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide
CID 70979844
3-[1-[5-bromo-4-(4-chlorophenyl)-1,3-oxazol-2-yl]-2-methoxyethoxy]-2,6-difluorobenzamide
CID 90152215
3-[(1S)-1-[5-bromo-4-(4-methoxyphenyl)-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide
CID 66574936
3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-4-hydroxy-3-(hydroxymethyl)butoxy]-2,6-difluorobenzamide
CID 86718642
3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-3-hydroxypropoxy]-2,6-difluorobenzamide
CID 66574789
3-[2-amino-1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide
CID 89157118
methyl N-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]carbamate
CID 140641146
3-[1-[5-bromo-4-(4-chlorophenyl)-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide
CID 66574901
3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluoro-N-methylbenzamide
CID 138725973
3-[2-[5-bromo-4-(6-methyl-3-pyridinyl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide
CID 70981513
3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]pent-4-enoxy]-2,6-difluorobenzamide
CID 86718636
3-[2-[5-bromo-4-[4-(2-methoxyethoxy)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide
CID 70980098

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-bromo-4-(2-methoxypyrimidin-5-yl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide?
The IUPAC name of 3-[1-[5-bromo-4-(2-methoxypyrimidin-5-yl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide (CID 70980489) is 3-[1-[5-bromo-4-(2-methoxypyrimidin-5-yl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide.
What is the SMILES notation for 3-[1-[5-bromo-4-(2-methoxypyrimidin-5-yl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide?
The canonical SMILES for 3-[1-[5-bromo-4-(2-methoxypyrimidin-5-yl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide is COc1ncc(-c2nc(C(CO)Oc3ccc(F)c(C(N)=O)c3F)oc2Br)cn1.
What is the InChIKey of 3-[1-[5-bromo-4-(2-methoxypyrimidin-5-yl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide?
The InChIKey is OVAWOFCMFMZHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF2N4O5/c1-27-17-22-4-7(5-23-17)13-14(18)29-16(24-13)10(6-25)28-9-3-2-8(19)11(12(9)20)15(21)26/h2-5,10,25H,6H2,1H3,(H2,21,26).
What are the key properties of 3-[1-[5-bromo-4-(2-methoxypyrimidin-5-yl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide?
3-[1-[5-bromo-4-(2-methoxypyrimidin-5-yl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide has a molecular weight of 471.21 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-bromo-4-(2-methoxypyrimidin-5-yl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide is sourced from PubChem (CID 70980489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).