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

C29H28F3N5O3 — CID 157332914

IUPAC1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-fluoroethyl)-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(CCF)O[C@H]3c3ccc(F)c(F)c3)c2C)cn1
InChIInChI=1S/C29H28F3N5O3/c1-18-26(37(22-6-4-3-5-7-22)35-27(18)21-15-33-29(39-2)34-16-21)14-23(38)12-20-17-36(11-10-30)40-28(20)19-8-9-24(31)25(32)13-19/h3-9,13,15-16,20,28H,10-12,14,17H2,1-2H3/t20-,28+/m1/s1
InChIKeyBFMPJJALNYMZOG-NGOKVRLYSA-N
MW551.57 g/mol
LogP5.00
Rot. Bonds10

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

1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-fluoroethyl)-1,2-oxazolidin-4-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one (PubChem CID 157332914) has the molecular formula C29H28F3N5O3 and a molecular weight of 551.57 g/mol. Its IUPAC name is 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-fluoroethyl)-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)-5-(3,4-difluorophenyl)-2-(2-fluoroethyl)-1,2-oxazolidin-4-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one
PubChem CID157332914
Molecular FormulaC29H28F3N5O3
Molecular Weight551.57 g/mol
Exact Mass551.21
IUPAC Name1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-fluoroethyl)-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(CCF)O[C@H]3c3ccc(F)c(F)c3)c2C)cn1
InChIInChI=1S/C29H28F3N5O3/c1-18-26(37(22-6-4-3-5-7-22)35-27(18)21-15-33-29(39-2)34-16-21)14-23(38)12-20-17-36(11-10-30)40-28(20)19-8-9-24(31)25(32)13-19/h3-9,13,15-16,20,28H,10-12,14,17H2,1-2H3/t20-,28+/m1/s1
InChIKeyBFMPJJALNYMZOG-NGOKVRLYSA-N
XLogP5.00
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.57
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-fluoroethyl)-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-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one
CID 158591417
5-[5-[3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxy-N-methylpyridine-3-carboxamide
CID 158629474
5-[5-[3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]-N,2-dimethoxypyridine-3-carboxamide
CID 147183090
1-[(4R,5R)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methylimidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]propan-2-one
CID 158263126
1-[(4R,5R)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one
CID 160622280
7-[5-[3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-2-one
CID 159893658
N-ethyl-5-[5-[3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxypyridine-3-carboxamide
CID 158721866
5-[5-[3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]-3-methyl-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
CID 161171778
5-[5-[3-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxy-N-[(3R)-oxolan-3-yl]pyridine-3-carboxamide
CID 159611718
1-[(3S,4R)-4-(5,6-difluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one
CID 153230835
1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[(2-fluoro-4-pyridinyl)oxy]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one
CID 157377295
1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
CID 135230308

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-fluoroethyl)-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)-5-(3,4-difluorophenyl)-2-(2-fluoroethyl)-1,2-oxazolidin-4-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one (CID 157332914) is 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-fluoroethyl)-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)-5-(3,4-difluorophenyl)-2-(2-fluoroethyl)-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)-5-(3,4-difluorophenyl)-2-(2-fluoroethyl)-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(CCF)O[C@H]3c3ccc(F)c(F)c3)c2C)cn1.
What is the InChIKey of 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-fluoroethyl)-1,2-oxazolidin-4-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one?
The InChIKey is BFMPJJALNYMZOG-NGOKVRLYSA-N. The full InChI is InChI=1S/C29H28F3N5O3/c1-18-26(37(22-6-4-3-5-7-22)35-27(18)21-15-33-29(39-2)34-16-21)14-23(38)12-20-17-36(11-10-30)40-28(20)19-8-9-24(31)25(32)13-19/h3-9,13,15-16,20,28H,10-12,14,17H2,1-2H3/t20-,28+/m1/s1.
What are the key properties of 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-fluoroethyl)-1,2-oxazolidin-4-yl]-3-[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one?
1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-fluoroethyl)-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 551.57 g/mol, XLogP of 5.00, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-fluoroethyl)-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 157332914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).