N-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]-1-methylpyrrolidine-3-carboxamide

C43H69FN6O5Si3 — CID 156776436

IUPACN-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]-1-methylpyrrolidine-3-carboxamide
SMILESCCc1cc(OCOCC[Si](C)(C)C)c(F)cc1-c1ccc2c(-c3nc(CNC(=O)C4CCN(C)C4)cn3COCC[Si](C)(C)C)nn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C43H69FN6O5Si3/c1-12-32-24-40(55-31-54-19-22-58(9,10)11)38(44)25-37(32)33-13-14-36-39(23-33)50(30-53-18-21-57(6,7)8)47-41(36)42-46-35(26-45-43(51)34-15-16-48(2)27-34)28-49(42)29-52-17-20-56(3,4)5/h13-14,23-25,28,34H,12,15-22,26-27,29-31H2,1-11H3,(H,45,51)
InChIKeyAFNCUAGXBFFDHK-UHFFFAOYSA-N
MW853.32 g/mol
LogP9.15
Rot. Bonds22

About N-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]-1-methylpyrrolidine-3-carboxamide

N-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]-1-methylpyrrolidine-3-carboxamide (PubChem CID 156776436) has the molecular formula C43H69FN6O5Si3 and a molecular weight of 853.32 g/mol. Its IUPAC name is N-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]-1-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]-1-methylpyrrolidine-3-carboxamide
PubChem CID156776436
Molecular FormulaC43H69FN6O5Si3
Molecular Weight853.32 g/mol
Exact Mass852.46
IUPAC NameN-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]-1-methylpyrrolidine-3-carboxamide
SMILESCCc1cc(OCOCC[Si](C)(C)C)c(F)cc1-c1ccc2c(-c3nc(CNC(=O)C4CCN(C)C4)cn3COCC[Si](C)(C)C)nn(COCC[Si](C)(C)C)c2c1
InChIInChI=1S/C43H69FN6O5Si3/c1-12-32-24-40(55-31-54-19-22-58(9,10)11)38(44)25-37(32)33-13-14-36-39(23-33)50(30-53-18-21-57(6,7)8)47-41(36)42-46-35(26-45-43(51)34-15-16-48(2)27-34)28-49(42)29-52-17-20-56(3,4)5/h13-14,23-25,28,34H,12,15-22,26-27,29-31H2,1-11H3,(H,45,51)
InChIKeyAFNCUAGXBFFDHK-UHFFFAOYSA-N
XLogP9.15
TPSA104.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.32
LogP ≤ 59.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]-1-methylpyrrolidine-3-carboxamide?
The IUPAC name of N-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]-1-methylpyrrolidine-3-carboxamide (CID 156776436) is N-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]-1-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]-1-methylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]-1-methylpyrrolidine-3-carboxamide is CCc1cc(OCOCC[Si](C)(C)C)c(F)cc1-c1ccc2c(-c3nc(CNC(=O)C4CCN(C)C4)cn3COCC[Si](C)(C)C)nn(COCC[Si](C)(C)C)c2c1.
What is the InChIKey of N-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]-1-methylpyrrolidine-3-carboxamide?
The InChIKey is AFNCUAGXBFFDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H69FN6O5Si3/c1-12-32-24-40(55-31-54-19-22-58(9,10)11)38(44)25-37(32)33-13-14-36-39(23-33)50(30-53-18-21-57(6,7)8)47-41(36)42-46-35(26-45-43(51)34-15-16-48(2)27-34)28-49(42)29-52-17-20-56(3,4)5/h13-14,23-25,28,34H,12,15-22,26-27,29-31H2,1-11H3,(H,45,51).
What are the key properties of N-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]-1-methylpyrrolidine-3-carboxamide?
N-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]-1-methylpyrrolidine-3-carboxamide has a molecular weight of 853.32 g/mol, XLogP of 9.15, 22 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[6-[2-ethyl-5-fluoro-4-(2-trimethylsilylethoxymethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]methyl]-1-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 156776436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).