tert-butyl (3S,4S)-4-[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate

C35H43ClFN7O4Si — CID 164870502

IUPACtert-butyl (3S,4S)-4-[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate
SMILESCc1nc2ccc(Oc3ccc4ncc(-c5cnn([C@H]6CCN(C(=O)OC(C)(C)C)C[C@@H]6F)c5)nc4c3Cl)cc2n1COCC[Si](C)(C)C
InChIInChI=1S/C35H43ClFN7O4Si/c1-22-40-26-9-8-24(16-30(26)43(22)21-46-14-15-49(5,6)7)47-31-11-10-27-33(32(31)36)41-28(18-38-27)23-17-39-44(19-23)29-12-13-42(20-25(29)37)34(45)48-35(2,3)4/h8-11,16-19,25,29H,12-15,20-21H2,1-7H3/t25-,29-/m0/s1
InChIKeyDOKZPGTXXSIWTO-SVEHJYQDSA-N
MW708.31 g/mol
LogP8.43
Rot. Bonds9

About tert-butyl (3S,4S)-4-[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate

tert-butyl (3S,4S)-4-[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate (PubChem CID 164870502) has the molecular formula C35H43ClFN7O4Si and a molecular weight of 708.31 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-4-[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate
PubChem CID164870502
Molecular FormulaC35H43ClFN7O4Si
Molecular Weight708.31 g/mol
Exact Mass707.28
IUPAC Nametert-butyl (3S,4S)-4-[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate
SMILESCc1nc2ccc(Oc3ccc4ncc(-c5cnn([C@H]6CCN(C(=O)OC(C)(C)C)C[C@@H]6F)c5)nc4c3Cl)cc2n1COCC[Si](C)(C)C
InChIInChI=1S/C35H43ClFN7O4Si/c1-22-40-26-9-8-24(16-30(26)43(22)21-46-14-15-49(5,6)7)47-31-11-10-27-33(32(31)36)41-28(18-38-27)23-17-39-44(19-23)29-12-13-42(20-25(29)37)34(45)48-35(2,3)4/h8-11,16-19,25,29H,12-15,20-21H2,1-7H3/t25-,29-/m0/s1
InChIKeyDOKZPGTXXSIWTO-SVEHJYQDSA-N
XLogP8.43
TPSA109.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.31
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]-N,N-dimethylpiperidine-1-carboxamide
CID 164870530
4-[2-[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]ethyl]piperidine-1-carboxylic acid
CID 174156004
2-[[6-[5-chloro-3-[1-[(4-methylsulfanylcyclohexyl)methyl]pyrazol-4-yl]quinoxalin-6-yl]oxy-2-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 164870777
5-[[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]-1,1-dioxothiazinane-2-carboxylic acid
CID 174156026
tert-butyl 2-[[4-[8-chloro-7-[2-methyl-1-(1-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]morpholine-4-carboxylate
CID 170562254
1-[[6-[5-chloro-3-[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]quinoxalin-6-yl]oxy-2-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 170562319
2-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-1-(3-fluoropyrrolidin-1-yl)ethanone
CID 164870992
1-[[6-[5-chloro-3-[1-[(4-methylsulfonylcyclohexyl)methyl]pyrazol-4-yl]quinoxalin-6-yl]oxy-2-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 170562298
2-[[6-[5-(cyclopenten-1-yl)-3-[1-[[1-(oxan-2-yloxy)cyclopropyl]methyl]pyrazol-4-yl]quinoxalin-6-yl]oxy-2-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 164870902
1-[[6-[5-chloro-3-[1-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]pyrazol-4-yl]quinoxalin-6-yl]oxy-2-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 170562251
tert-butyl 3,4-bis[[4-(8-bromo-7-hydroxyquinoxalin-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 175505311
2-[4-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]acetamide
CID 164870646

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-4-[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate (CID 164870502) is tert-butyl (3S,4S)-4-[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-4-[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-4-[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate is Cc1nc2ccc(Oc3ccc4ncc(-c5cnn([C@H]6CCN(C(=O)OC(C)(C)C)C[C@@H]6F)c5)nc4c3Cl)cc2n1COCC[Si](C)(C)C.
What is the InChIKey of tert-butyl (3S,4S)-4-[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate?
The InChIKey is DOKZPGTXXSIWTO-SVEHJYQDSA-N. The full InChI is InChI=1S/C35H43ClFN7O4Si/c1-22-40-26-9-8-24(16-30(26)43(22)21-46-14-15-49(5,6)7)47-31-11-10-27-33(32(31)36)41-28(18-38-27)23-17-39-44(19-23)29-12-13-42(20-25(29)37)34(45)48-35(2,3)4/h8-11,16-19,25,29H,12-15,20-21H2,1-7H3/t25-,29-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-4-[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate?
tert-butyl (3S,4S)-4-[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate has a molecular weight of 708.31 g/mol, XLogP of 8.43, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-4-[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 164870502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).