4-(3,4-difluorophenyl)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one

C29H28F3N7O3Si — CID 67034445

IUPAC4-(3,4-difluorophenyl)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one
SMILESC[Si](C)(C)CCOCn1ncnc1-c1ccc(-c2cnn3ccc(N4C(=O)OCC4c4ccc(F)c(F)c4)nc23)cc1F
InChIInChI=1S/C29H28F3N7O3Si/c1-43(2,3)11-10-41-17-38-27(33-16-35-38)20-6-4-18(12-23(20)31)21-14-34-37-9-8-26(36-28(21)37)39-25(15-42-29(39)40)19-5-7-22(30)24(32)13-19/h4-9,12-14,16,25H,10-11,15,17H2,1-3H3
InChIKeyBZTMHCZHVHKHBT-UHFFFAOYSA-N
MW607.67 g/mol
LogP6.08
Rot. Bonds9

About 4-(3,4-difluorophenyl)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one

4-(3,4-difluorophenyl)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one (PubChem CID 67034445) has the molecular formula C29H28F3N7O3Si and a molecular weight of 607.67 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one
PubChem CID67034445
Molecular FormulaC29H28F3N7O3Si
Molecular Weight607.67 g/mol
Exact Mass607.20
IUPAC Name4-(3,4-difluorophenyl)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one
SMILESC[Si](C)(C)CCOCn1ncnc1-c1ccc(-c2cnn3ccc(N4C(=O)OCC4c4ccc(F)c(F)c4)nc23)cc1F
InChIInChI=1S/C29H28F3N7O3Si/c1-43(2,3)11-10-41-17-38-27(33-16-35-38)20-6-4-18(12-23(20)31)21-14-34-37-9-8-26(36-28(21)37)39-25(15-42-29(39)40)19-5-7-22(30)24(32)13-19/h4-9,12-14,16,25H,10-11,15,17H2,1-3H3
InChIKeyBZTMHCZHVHKHBT-UHFFFAOYSA-N
XLogP6.08
TPSA99.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.67
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 4-(3,4-difluorophenyl)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one (CID 67034445) is 4-(3,4-difluorophenyl)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-(3,4-difluorophenyl)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4-(3,4-difluorophenyl)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one is C[Si](C)(C)CCOCn1ncnc1-c1ccc(-c2cnn3ccc(N4C(=O)OCC4c4ccc(F)c(F)c4)nc23)cc1F.
What is the InChIKey of 4-(3,4-difluorophenyl)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one?
The InChIKey is BZTMHCZHVHKHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O3Si/c1-43(2,3)11-10-41-17-38-27(33-16-35-38)20-6-4-18(12-23(20)31)21-14-34-37-9-8-26(36-28(21)37)39-25(15-42-29(39)40)19-5-7-22(30)24(32)13-19/h4-9,12-14,16,25H,10-11,15,17H2,1-3H3.
What are the key properties of 4-(3,4-difluorophenyl)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one?
4-(3,4-difluorophenyl)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one has a molecular weight of 607.67 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-3-[3-[3-fluoro-4-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 67034445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).