tert-butyl N-[(3R,4R)-4-[[2-(5-methoxy-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]oxan-3-yl]carbamate;2-(5-methoxy-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid

C54H72N12O10Si2 — CID 160949118

IUPACtert-butyl N-[(3R,4R)-4-[[2-(5-methoxy-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]oxan-3-yl]carbamate;2-(5-methoxy-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCOc1ccc2c(c1)c(-c1cnc3c(n1)c(C(=O)N[C@@H]1CCOC[C@@H]1NC(=O)OC(C)(C)C)cn3COCC[Si](C)(C)C)nn2C.COc1ccc2c(c1)c(-c1cnc3c(n1)c(C(=O)O)cn3COCC[Si](C)(C)C)nn2C
InChIInChI=1S/C32H45N7O6Si.C22H27N5O4Si/c1-32(2,3)45-31(41)36-25-18-43-12-11-23(25)35-30(40)22-17-39(19-44-13-14-46(6,7)8)29-28(22)34-24(16-33-29)27-21-15-20(42-5)9-10-26(21)38(4)37-27;1-26-18-7-6-14(30-2)10-15(18)19(25-26)17-11-23-21-20(24-17)16(22(28)29)12-27(21)13-31-8-9-32(3,4)5/h9-10,15-17,23,25H,11-14,18-19H2,1-8H3,(H,35,40)(H,36,41);6-7,10-12H,8-9,13H2,1-5H3,(H,28,29)/t23-,25+;/m1./s1
InChIKeySVNDLBZZSNZAQD-BUDDBBPTSA-N
MW1105.42 g/mol
LogP8.72
Rot. Bonds18

About tert-butyl N-[(3R,4R)-4-[[2-(5-methoxy-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]oxan-3-yl]carbamate;2-(5-methoxy-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid

tert-butyl N-[(3R,4R)-4-[[2-(5-methoxy-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]oxan-3-yl]carbamate;2-(5-methoxy-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 160949118) has the molecular formula C54H72N12O10Si2 and a molecular weight of 1105.42 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R)-4-[[2-(5-methoxy-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]oxan-3-yl]carbamate;2-(5-methoxy-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R)-4-[[2-(5-methoxy-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]oxan-3-yl]carbamate;2-(5-methoxy-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
PubChem CID160949118
Molecular FormulaC54H72N12O10Si2
Molecular Weight1105.42 g/mol
Exact Mass1104.50
IUPAC Nametert-butyl N-[(3R,4R)-4-[[2-(5-methoxy-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]oxan-3-yl]carbamate;2-(5-methoxy-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
SMILESCOc1ccc2c(c1)c(-c1cnc3c(n1)c(C(=O)N[C@@H]1CCOC[C@@H]1NC(=O)OC(C)(C)C)cn3COCC[Si](C)(C)C)nn2C.COc1ccc2c(c1)c(-c1cnc3c(n1)c(C(=O)O)cn3COCC[Si](C)(C)C)nn2C
InChIInChI=1S/C32H45N7O6Si.C22H27N5O4Si/c1-32(2,3)45-31(41)36-25-18-43-12-11-23(25)35-30(40)22-17-39(19-44-13-14-46(6,7)8)29-28(22)34-24(16-33-29)27-21-15-20(42-5)9-10-26(21)38(4)37-27;1-26-18-7-6-14(30-2)10-15(18)19(25-26)17-11-23-21-20(24-17)16(22(28)29)12-27(21)13-31-8-9-32(3,4)5/h9-10,15-17,23,25H,11-14,18-19H2,1-8H3,(H,35,40)(H,36,41);6-7,10-12H,8-9,13H2,1-5H3,(H,28,29)/t23-,25+;/m1./s1
InChIKeySVNDLBZZSNZAQD-BUDDBBPTSA-N
XLogP8.72
TPSA247.94 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.42
LogP ≤ 58.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3R,4R)-4-[[2-(5-methoxy-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]oxan-3-yl]carbamate;2-(5-methoxy-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid with MolForge

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Related Compounds

N-tert-butyl-2-(5-methoxy-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71279513
tert-butyl N-[3-[[2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]cyclobutyl]carbamate
CID 71279534
2-(5-chloro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71280611
4-aminocyclohexan-1-ol;2-(6-chloro-1-methylindazol-3-yl)-N-(4-hydroxycyclohexyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide;2-(6-chloro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 159390311
2-[5-(hydroxymethyl)-1-methylindazol-3-yl]-N-propan-2-yl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71280442
N-tert-butyl-2-(6-chloro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide;2-(6-chloro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 158623601
2-[5-(tert-butyldimethyl-silanyloxymethyl)-1-methyl-1H-indazol-3-yl]-5-(2-trimethylsilanyl-ethoxymethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid isopropylamide
CID 71280215
N-tert-butyl-2-(5-cyano-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71280392
2-[5-(difluoromethoxy)-1-methylindazol-3-yl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-[5-(difluoromethoxy)-1-methylindazol-3-yl]-N-propan-2-yl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 158232302
2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde;2-(5-methoxy-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde
CID 161009234
2-(6-chloro-1-methylindazol-3-yl)-N-[(1S)-1-cyclopropylethyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide;2-(6-chloro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid;(1S)-1-cyclopropylethanamine
CID 160712462
N-tert-butyl-2-[5-(difluoromethoxy)-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-3-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71280481

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R)-4-[[2-(5-methoxy-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]oxan-3-yl]carbamate;2-(5-methoxy-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The IUPAC name of tert-butyl N-[(3R,4R)-4-[[2-(5-methoxy-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]oxan-3-yl]carbamate;2-(5-methoxy-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 160949118) is tert-butyl N-[(3R,4R)-4-[[2-(5-methoxy-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]oxan-3-yl]carbamate;2-(5-methoxy-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid.
What is the SMILES notation for tert-butyl N-[(3R,4R)-4-[[2-(5-methoxy-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]oxan-3-yl]carbamate;2-(5-methoxy-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The canonical SMILES for tert-butyl N-[(3R,4R)-4-[[2-(5-methoxy-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]oxan-3-yl]carbamate;2-(5-methoxy-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid is COc1ccc2c(c1)c(-c1cnc3c(n1)c(C(=O)N[C@@H]1CCOC[C@@H]1NC(=O)OC(C)(C)C)cn3COCC[Si](C)(C)C)nn2C.COc1ccc2c(c1)c(-c1cnc3c(n1)c(C(=O)O)cn3COCC[Si](C)(C)C)nn2C.
What is the InChIKey of tert-butyl N-[(3R,4R)-4-[[2-(5-methoxy-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]oxan-3-yl]carbamate;2-(5-methoxy-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The InChIKey is SVNDLBZZSNZAQD-BUDDBBPTSA-N. The full InChI is InChI=1S/C32H45N7O6Si.C22H27N5O4Si/c1-32(2,3)45-31(41)36-25-18-43-12-11-23(25)35-30(40)22-17-39(19-44-13-14-46(6,7)8)29-28(22)34-24(16-33-29)27-21-15-20(42-5)9-10-26(21)38(4)37-27;1-26-18-7-6-14(30-2)10-15(18)19(25-26)17-11-23-21-20(24-17)16(22(28)29)12-27(21)13-31-8-9-32(3,4)5/h9-10,15-17,23,25H,11-14,18-19H2,1-8H3,(H,35,40)(H,36,41);6-7,10-12H,8-9,13H2,1-5H3,(H,28,29)/t23-,25+;/m1./s1.
What are the key properties of tert-butyl N-[(3R,4R)-4-[[2-(5-methoxy-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]oxan-3-yl]carbamate;2-(5-methoxy-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
tert-butyl N-[(3R,4R)-4-[[2-(5-methoxy-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]oxan-3-yl]carbamate;2-(5-methoxy-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 1105.42 g/mol, XLogP of 8.72, 18 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R)-4-[[2-(5-methoxy-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]oxan-3-yl]carbamate;2-(5-methoxy-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 160949118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).