1-[(4R,5R)-2-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1,2-oxazolidin-4-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one

C29H27F4N5O3 — CID 153270112

IUPAC1-[(4R,5R)-2-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1,2-oxazolidin-4-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one
SMILESCOc1ncc(-c2nn(-c3ccccc3)c(CC(=O)C[C@@H]3CN(CC(F)F)O[C@H]3c3ccc(F)c(F)c3)c2C)cn1
InChIInChI=1S/C29H27F4N5O3/c1-17-25(38(21-6-4-3-5-7-21)36-27(17)20-13-34-29(40-2)35-14-20)12-22(39)10-19-15-37(16-26(32)33)41-28(19)18-8-9-23(30)24(31)11-18/h3-9,11,13-14,19,26,28H,10,12,15-16H2,1-2H3/t19-,28+/m1/s1
InChIKeyWWYPDWNRAINFGM-GDJIYFAZSA-N
MW569.56 g/mol
LogP5.30
Rot. Bonds10

About 1-[(4R,5R)-2-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1,2-oxazolidin-4-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one

1-[(4R,5R)-2-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1,2-oxazolidin-4-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one (PubChem CID 153270112) has the molecular formula C29H27F4N5O3 and a molecular weight of 569.56 g/mol. Its IUPAC name is 1-[(4R,5R)-2-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1,2-oxazolidin-4-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1-[(4R,5R)-2-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1,2-oxazolidin-4-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one
PubChem CID153270112
Molecular FormulaC29H27F4N5O3
Molecular Weight569.56 g/mol
Exact Mass569.21
IUPAC Name1-[(4R,5R)-2-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1,2-oxazolidin-4-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one
SMILESCOc1ncc(-c2nn(-c3ccccc3)c(CC(=O)C[C@@H]3CN(CC(F)F)O[C@H]3c3ccc(F)c(F)c3)c2C)cn1
InChIInChI=1S/C29H27F4N5O3/c1-17-25(38(21-6-4-3-5-7-21)36-27(17)20-13-34-29(40-2)35-14-20)12-22(39)10-19-15-37(16-26(32)33)41-28(19)18-8-9-23(30)24(31)11-18/h3-9,11,13-14,19,26,28H,10,12,15-16H2,1-2H3/t19-,28+/m1/s1
InChIKeyWWYPDWNRAINFGM-GDJIYFAZSA-N
XLogP5.30
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.56
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(4R,5R)-2-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1,2-oxazolidin-4-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one with MolForge

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Related Compounds

1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methyl-4-pyridinyl)-1-phenylpyrazol-5-yl]propan-2-one
CID 146794956
1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazol-5-yl]propan-2-one
CID 146801481
1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one
CID 146829888
1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2H-pyrrol-3-ylmethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one
CID 146992354
1-[3-[2-(cyclopropylmethoxy)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one
CID 147156056
1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(2-methoxyethoxy)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one
CID 147379789
1-[(4R,5R)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-phenylpyrazol-5-yl]propan-2-one
CID 147475550
1-[3-[2-[2-(dimethylamino)ethoxy]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]propan-2-one
CID 147501049
1-[(4R,5R)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one
CID 147702962
1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-[(dimethylamino)methyl]pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one
CID 147743402
1-[(4R,5R)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]propan-2-one
CID 147748001
1-[(4R,5R)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one
CID 147802516

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5R)-2-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1,2-oxazolidin-4-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one?
The IUPAC name of 1-[(4R,5R)-2-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1,2-oxazolidin-4-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one (CID 153270112) is 1-[(4R,5R)-2-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1,2-oxazolidin-4-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one.
What is the SMILES notation for 1-[(4R,5R)-2-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1,2-oxazolidin-4-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one?
The canonical SMILES for 1-[(4R,5R)-2-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1,2-oxazolidin-4-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one is COc1ncc(-c2nn(-c3ccccc3)c(CC(=O)C[C@@H]3CN(CC(F)F)O[C@H]3c3ccc(F)c(F)c3)c2C)cn1.
What is the InChIKey of 1-[(4R,5R)-2-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1,2-oxazolidin-4-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one?
The InChIKey is WWYPDWNRAINFGM-GDJIYFAZSA-N. The full InChI is InChI=1S/C29H27F4N5O3/c1-17-25(38(21-6-4-3-5-7-21)36-27(17)20-13-34-29(40-2)35-14-20)12-22(39)10-19-15-37(16-26(32)33)41-28(19)18-8-9-23(30)24(31)11-18/h3-9,11,13-14,19,26,28H,10,12,15-16H2,1-2H3/t19-,28+/m1/s1.
What are the key properties of 1-[(4R,5R)-2-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1,2-oxazolidin-4-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one?
1-[(4R,5R)-2-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1,2-oxazolidin-4-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one has a molecular weight of 569.56 g/mol, XLogP of 5.30, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5R)-2-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1,2-oxazolidin-4-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one is sourced from PubChem (CID 153270112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).