tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-methoxyindole-1-carboxylate

C36H41F2N5O6Si — CID 155642115

IUPACtert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-methoxyindole-1-carboxylate
SMILESCOc1ccc2c(c1)cc(-c1cc(NC(=O)c3cnn(Cc4ccc(F)c(F)c4)c3)cn(COCC[Si](C)(C)C)c1=O)n2C(=O)OC(C)(C)C
InChIInChI=1S/C36H41F2N5O6Si/c1-36(2,3)49-35(46)43-31-11-9-27(47-4)15-24(31)16-32(43)28-17-26(21-41(34(28)45)22-48-12-13-50(5,6)7)40-33(44)25-18-39-42(20-25)19-23-8-10-29(37)30(38)14-23/h8-11,14-18,20-21H,12-13,19,22H2,1-7H3,(H,40,44)
InChIKeyBTSVRSAIQXGPOT-UHFFFAOYSA-N
MW705.84 g/mol
LogP7.35
Rot. Bonds11

About tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-methoxyindole-1-carboxylate

tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-methoxyindole-1-carboxylate (PubChem CID 155642115) has the molecular formula C36H41F2N5O6Si and a molecular weight of 705.84 g/mol. Its IUPAC name is tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-methoxyindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-methoxyindole-1-carboxylate
PubChem CID155642115
Molecular FormulaC36H41F2N5O6Si
Molecular Weight705.84 g/mol
Exact Mass705.28
IUPAC Nametert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-methoxyindole-1-carboxylate
SMILESCOc1ccc2c(c1)cc(-c1cc(NC(=O)c3cnn(Cc4ccc(F)c(F)c4)c3)cn(COCC[Si](C)(C)C)c1=O)n2C(=O)OC(C)(C)C
InChIInChI=1S/C36H41F2N5O6Si/c1-36(2,3)49-35(46)43-31-11-9-27(47-4)15-24(31)16-32(43)28-17-26(21-41(34(28)45)22-48-12-13-50(5,6)7)40-33(44)25-18-39-42(20-25)19-23-8-10-29(37)30(38)14-23/h8-11,14-18,20-21H,12-13,19,22H2,1-7H3,(H,40,44)
InChIKeyBTSVRSAIQXGPOT-UHFFFAOYSA-N
XLogP7.35
TPSA118.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.84
LogP ≤ 57.35
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'}

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Related Compounds

3-[(1-Ethanoyl-5-methoxy-indol-3-yl)carbonylamino]-4-fluoranyl-5-(1-methylpyrazol-4-yl)benzoic acid
CID 141736367
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-methoxy-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
CID 66576377
3-[(1-Acetyl-5-methoxyindole-3-carbonyl)amino]-5-(1-methylpyrazol-4-yl)benzoic acid
CID 145957310
V158411
CID 44198296
tert-butyl 4-[4-({[2-(5-methoxy-1H-indol-3-yl)ethyl]amino}carbonyl)-1-(4-methylphenyl)-1H-pyrazol-5-yl]tetrahydro-1(2H)-pyridinecarboxylate
CID 16023905
3-[(1-Acetyl-5-methoxyindole-3-carbonyl)amino]-5-(1-methylindazol-5-yl)benzoic acid
CID 145950180
Tert-butyl 3-[(1-acetyl-5-methoxyindole-3-carbonyl)amino]-4-fluoro-5-(1-methylpyrazol-4-yl)benzoate
CID 141736404
Tert-butyl 3-[(1-acetyl-5-methoxyindole-3-carbonyl)amino]-5-(1-methylpyrazol-4-yl)benzoate
CID 141736409
tert-butyl 4-[1-(2-chlorophenyl)-4-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 16023703
1-Ethyl-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-methyl-1H-pyrazole-4-carboxamide
CID 604492
1-(4-fluorophenyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide
CID 20918569
1-[2-(dimethylamino)ethyl]-N-[2-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)indole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117077691

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-methoxyindole-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-methoxyindole-1-carboxylate (CID 155642115) is tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-methoxyindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-methoxyindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-methoxyindole-1-carboxylate is COc1ccc2c(c1)cc(-c1cc(NC(=O)c3cnn(Cc4ccc(F)c(F)c4)c3)cn(COCC[Si](C)(C)C)c1=O)n2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-methoxyindole-1-carboxylate?
The InChIKey is BTSVRSAIQXGPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F2N5O6Si/c1-36(2,3)49-35(46)43-31-11-9-27(47-4)15-24(31)16-32(43)28-17-26(21-41(34(28)45)22-48-12-13-50(5,6)7)40-33(44)25-18-39-42(20-25)19-23-8-10-29(37)30(38)14-23/h8-11,14-18,20-21H,12-13,19,22H2,1-7H3,(H,40,44).
What are the key properties of tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-methoxyindole-1-carboxylate?
tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-methoxyindole-1-carboxylate has a molecular weight of 705.84 g/mol, XLogP of 7.35, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-methoxyindole-1-carboxylate is sourced from PubChem (CID 155642115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).