6-fluoro-1-[3-(2-methyl-1,3-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]oxy-2,3-dihydro-1H-indene-5-carbonitrile

C27H29FN4O3Si — CID 168728002

IUPAC6-fluoro-1-[3-(2-methyl-1,3-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]oxy-2,3-dihydro-1H-indene-5-carbonitrile
SMILESCc1ncc(-c2nn(COCC[Si](C)(C)C)c3ccc(OC4CCc5cc(C#N)c(F)cc54)cc23)o1
InChIInChI=1S/C27H29FN4O3Si/c1-17-30-15-26(34-17)27-22-12-20(6-7-24(22)32(31-27)16-33-9-10-36(2,3)4)35-25-8-5-18-11-19(14-29)23(28)13-21(18)25/h6-7,11-13,15,25H,5,8-10,16H2,1-4H3
InChIKeyRUZWDQORQCZJPG-UHFFFAOYSA-N
MW504.64 g/mol
LogP6.39
Rot. Bonds8

About 6-fluoro-1-[3-(2-methyl-1,3-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]oxy-2,3-dihydro-1H-indene-5-carbonitrile

6-fluoro-1-[3-(2-methyl-1,3-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]oxy-2,3-dihydro-1H-indene-5-carbonitrile (PubChem CID 168728002) has the molecular formula C27H29FN4O3Si and a molecular weight of 504.64 g/mol. Its IUPAC name is 6-fluoro-1-[3-(2-methyl-1,3-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]oxy-2,3-dihydro-1H-indene-5-carbonitrile.

Molecular Properties

Compound Name6-fluoro-1-[3-(2-methyl-1,3-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]oxy-2,3-dihydro-1H-indene-5-carbonitrile
PubChem CID168728002
Molecular FormulaC27H29FN4O3Si
Molecular Weight504.64 g/mol
Exact Mass504.20
IUPAC Name6-fluoro-1-[3-(2-methyl-1,3-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]oxy-2,3-dihydro-1H-indene-5-carbonitrile
SMILESCc1ncc(-c2nn(COCC[Si](C)(C)C)c3ccc(OC4CCc5cc(C#N)c(F)cc54)cc23)o1
InChIInChI=1S/C27H29FN4O3Si/c1-17-30-15-26(34-17)27-22-12-20(6-7-24(22)32(31-27)16-33-9-10-36(2,3)4)35-25-8-5-18-11-19(14-29)23(28)13-21(18)25/h6-7,11-13,15,25H,5,8-10,16H2,1-4H3
InChIKeyRUZWDQORQCZJPG-UHFFFAOYSA-N
XLogP6.39
TPSA86.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.64
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 6-fluoro-1-[3-(2-methyl-1,3-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]oxy-2,3-dihydro-1H-indene-5-carbonitrile?
The IUPAC name of 6-fluoro-1-[3-(2-methyl-1,3-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]oxy-2,3-dihydro-1H-indene-5-carbonitrile (CID 168728002) is 6-fluoro-1-[3-(2-methyl-1,3-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]oxy-2,3-dihydro-1H-indene-5-carbonitrile.
What is the SMILES notation for 6-fluoro-1-[3-(2-methyl-1,3-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]oxy-2,3-dihydro-1H-indene-5-carbonitrile?
The canonical SMILES for 6-fluoro-1-[3-(2-methyl-1,3-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]oxy-2,3-dihydro-1H-indene-5-carbonitrile is Cc1ncc(-c2nn(COCC[Si](C)(C)C)c3ccc(OC4CCc5cc(C#N)c(F)cc54)cc23)o1.
What is the InChIKey of 6-fluoro-1-[3-(2-methyl-1,3-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]oxy-2,3-dihydro-1H-indene-5-carbonitrile?
The InChIKey is RUZWDQORQCZJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O3Si/c1-17-30-15-26(34-17)27-22-12-20(6-7-24(22)32(31-27)16-33-9-10-36(2,3)4)35-25-8-5-18-11-19(14-29)23(28)13-21(18)25/h6-7,11-13,15,25H,5,8-10,16H2,1-4H3.
What are the key properties of 6-fluoro-1-[3-(2-methyl-1,3-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]oxy-2,3-dihydro-1H-indene-5-carbonitrile?
6-fluoro-1-[3-(2-methyl-1,3-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]oxy-2,3-dihydro-1H-indene-5-carbonitrile has a molecular weight of 504.64 g/mol, XLogP of 6.39, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-[3-(2-methyl-1,3-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]oxy-2,3-dihydro-1H-indene-5-carbonitrile is sourced from PubChem (CID 168728002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).