5-ethyl-2-fluoro-4-[3-[5-(4-hydroxycyclohexyl)-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenol

C38H56FN5O4Si2 — CID 155665180

IUPAC5-ethyl-2-fluoro-4-[3-[5-(4-hydroxycyclohexyl)-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenol
SMILESCCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(C3CCC(O)CC3)C4)nn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C38H56FN5O4Si2/c1-8-26-20-36(46)32(39)21-31(26)27-9-14-30-34(19-27)44(25-48-16-18-50(5,6)7)41-37(30)38-40-33-22-42(28-10-12-29(45)13-11-28)23-35(33)43(38)24-47-15-17-49(2,3)4/h9,14,19-21,28-29,45-46H,8,10-13,15-18,22-25H2,1-7H3
InChIKeyAVJGMBAGIKKHJK-UHFFFAOYSA-N
MW722.07 g/mol
LogP8.22
Rot. Bonds14

About 5-ethyl-2-fluoro-4-[3-[5-(4-hydroxycyclohexyl)-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenol

5-ethyl-2-fluoro-4-[3-[5-(4-hydroxycyclohexyl)-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenol (PubChem CID 155665180) has the molecular formula C38H56FN5O4Si2 and a molecular weight of 722.07 g/mol. Its IUPAC name is 5-ethyl-2-fluoro-4-[3-[5-(4-hydroxycyclohexyl)-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenol.

Molecular Properties

Compound Name5-ethyl-2-fluoro-4-[3-[5-(4-hydroxycyclohexyl)-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenol
PubChem CID155665180
Molecular FormulaC38H56FN5O4Si2
Molecular Weight722.07 g/mol
Exact Mass721.39
IUPAC Name5-ethyl-2-fluoro-4-[3-[5-(4-hydroxycyclohexyl)-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenol
SMILESCCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(C3CCC(O)CC3)C4)nn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C38H56FN5O4Si2/c1-8-26-20-36(46)32(39)21-31(26)27-9-14-30-34(19-27)44(25-48-16-18-50(5,6)7)41-37(30)38-40-33-22-42(28-10-12-29(45)13-11-28)23-35(33)43(38)24-47-15-17-49(2,3)4/h9,14,19-21,28-29,45-46H,8,10-13,15-18,22-25H2,1-7H3
InChIKeyAVJGMBAGIKKHJK-UHFFFAOYSA-N
XLogP8.22
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.07
LogP ≤ 58.22
H-Bond Donors ≤ 52
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 5-ethyl-2-fluoro-4-[3-[5-(4-hydroxycyclohexyl)-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenol?
The IUPAC name of 5-ethyl-2-fluoro-4-[3-[5-(4-hydroxycyclohexyl)-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenol (CID 155665180) is 5-ethyl-2-fluoro-4-[3-[5-(4-hydroxycyclohexyl)-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenol.
What is the SMILES notation for 5-ethyl-2-fluoro-4-[3-[5-(4-hydroxycyclohexyl)-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenol?
The canonical SMILES for 5-ethyl-2-fluoro-4-[3-[5-(4-hydroxycyclohexyl)-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenol is CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c(n3COCC[Si](C)(C)C)CN(C3CCC(O)CC3)C4)nn(COCC[Si](C)(C)C)c2c1.
What is the InChIKey of 5-ethyl-2-fluoro-4-[3-[5-(4-hydroxycyclohexyl)-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenol?
The InChIKey is AVJGMBAGIKKHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56FN5O4Si2/c1-8-26-20-36(46)32(39)21-31(26)27-9-14-30-34(19-27)44(25-48-16-18-50(5,6)7)41-37(30)38-40-33-22-42(28-10-12-29(45)13-11-28)23-35(33)43(38)24-47-15-17-49(2,3)4/h9,14,19-21,28-29,45-46H,8,10-13,15-18,22-25H2,1-7H3.
What are the key properties of 5-ethyl-2-fluoro-4-[3-[5-(4-hydroxycyclohexyl)-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenol?
5-ethyl-2-fluoro-4-[3-[5-(4-hydroxycyclohexyl)-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenol has a molecular weight of 722.07 g/mol, XLogP of 8.22, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-fluoro-4-[3-[5-(4-hydroxycyclohexyl)-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]phenol is sourced from PubChem (CID 155665180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).