(4S)-4-cyclohexyl-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

C29H36FN7O3Si — CID 67033268

IUPAC(4S)-4-cyclohexyl-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)OC[C@@H]4C4CCCCC4)nc23)cc1F
InChIInChI=1S/C29H36FN7O3Si/c1-41(2,3)14-13-39-19-36-27(31-18-33-36)22-10-9-21(15-24(22)30)23-16-32-35-12-11-26(34-28(23)35)37-25(17-40-29(37)38)20-7-5-4-6-8-20/h9-12,15-16,18,20,25H,4-8,13-14,17,19H2,1-3H3/t25-/m1/s1
InChIKeyBUMJXNWUAFECGI-RUZDIDTESA-N
MW577.74 g/mol
LogP6.01
Rot. Bonds9

About (4S)-4-cyclohexyl-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

(4S)-4-cyclohexyl-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 67033268) has the molecular formula C29H36FN7O3Si and a molecular weight of 577.74 g/mol. Its IUPAC name is (4S)-4-cyclohexyl-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 Name(4S)-4-cyclohexyl-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 CID67033268
Molecular FormulaC29H36FN7O3Si
Molecular Weight577.74 g/mol
Exact Mass577.26
IUPAC Name(4S)-4-cyclohexyl-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)OC[C@@H]4C4CCCCC4)nc23)cc1F
InChIInChI=1S/C29H36FN7O3Si/c1-41(2,3)14-13-39-19-36-27(31-18-33-36)22-10-9-21(15-24(22)30)23-16-32-35-12-11-26(34-28(23)35)37-25(17-40-29(37)38)20-7-5-4-6-8-20/h9-12,15-16,18,20,25H,4-8,13-14,17,19H2,1-3H3/t25-/m1/s1
InChIKeyBUMJXNWUAFECGI-RUZDIDTESA-N
XLogP6.01
TPSA99.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.74
LogP ≤ 56.01
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 (4S)-4-cyclohexyl-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 (4S)-4-cyclohexyl-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 67033268) is (4S)-4-cyclohexyl-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 (4S)-4-cyclohexyl-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 (4S)-4-cyclohexyl-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)OC[C@@H]4C4CCCCC4)nc23)cc1F.
What is the InChIKey of (4S)-4-cyclohexyl-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 BUMJXNWUAFECGI-RUZDIDTESA-N. The full InChI is InChI=1S/C29H36FN7O3Si/c1-41(2,3)14-13-39-19-36-27(31-18-33-36)22-10-9-21(15-24(22)30)23-16-32-35-12-11-26(34-28(23)35)37-25(17-40-29(37)38)20-7-5-4-6-8-20/h9-12,15-16,18,20,25H,4-8,13-14,17,19H2,1-3H3/t25-/m1/s1.
What are the key properties of (4S)-4-cyclohexyl-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?
(4S)-4-cyclohexyl-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 577.74 g/mol, XLogP of 6.01, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-cyclohexyl-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 67033268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).