2-[[(3R)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-[(1R)-1-cyclopropylethyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

C29H39N5O4Si — CID 71602262

IUPAC2-[[(3R)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-[(1R)-1-cyclopropylethyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(=O)N[C@@H]1CCc2ccc(Oc3cnc4c(n3)c(C(=O)N[C@H](C)C3CC3)cn4COCC[Si](C)(C)C)cc21
InChIInChI=1S/C29H39N5O4Si/c1-18(20-6-7-20)31-29(36)24-16-34(17-37-12-13-39(3,4)5)28-27(24)33-26(15-30-28)38-22-10-8-21-9-11-25(23(21)14-22)32-19(2)35/h8,10,14-16,18,20,25H,6-7,9,11-13,17H2,1-5H3,(H,31,36)(H,32,35)/t18-,25-/m1/s1
InChIKeyGXBOOJCPBSPVQI-IQGLISFBSA-N
MW549.75 g/mol
LogP5.19
Rot. Bonds11

About 2-[[(3R)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-[(1R)-1-cyclopropylethyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

2-[[(3R)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-[(1R)-1-cyclopropylethyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71602262) has the molecular formula C29H39N5O4Si and a molecular weight of 549.75 g/mol. Its IUPAC name is 2-[[(3R)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-[(1R)-1-cyclopropylethyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-[[(3R)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-[(1R)-1-cyclopropylethyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71602262
Molecular FormulaC29H39N5O4Si
Molecular Weight549.75 g/mol
Exact Mass549.28
IUPAC Name2-[[(3R)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-[(1R)-1-cyclopropylethyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(=O)N[C@@H]1CCc2ccc(Oc3cnc4c(n3)c(C(=O)N[C@H](C)C3CC3)cn4COCC[Si](C)(C)C)cc21
InChIInChI=1S/C29H39N5O4Si/c1-18(20-6-7-20)31-29(36)24-16-34(17-37-12-13-39(3,4)5)28-27(24)33-26(15-30-28)38-22-10-8-21-9-11-25(23(21)14-22)32-19(2)35/h8,10,14-16,18,20,25H,6-7,9,11-13,17H2,1-5H3,(H,31,36)(H,32,35)/t18-,25-/m1/s1
InChIKeyGXBOOJCPBSPVQI-IQGLISFBSA-N
XLogP5.19
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.75
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-[[(3R)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-[(1R)-1-cyclopropylethyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-[[(3R)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-[(1R)-1-cyclopropylethyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71602262) is 2-[[(3R)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-[(1R)-1-cyclopropylethyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-[[(3R)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-[(1R)-1-cyclopropylethyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-[[(3R)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-[(1R)-1-cyclopropylethyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is CC(=O)N[C@@H]1CCc2ccc(Oc3cnc4c(n3)c(C(=O)N[C@H](C)C3CC3)cn4COCC[Si](C)(C)C)cc21.
What is the InChIKey of 2-[[(3R)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-[(1R)-1-cyclopropylethyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is GXBOOJCPBSPVQI-IQGLISFBSA-N. The full InChI is InChI=1S/C29H39N5O4Si/c1-18(20-6-7-20)31-29(36)24-16-34(17-37-12-13-39(3,4)5)28-27(24)33-26(15-30-28)38-22-10-8-21-9-11-25(23(21)14-22)32-19(2)35/h8,10,14-16,18,20,25H,6-7,9,11-13,17H2,1-5H3,(H,31,36)(H,32,35)/t18-,25-/m1/s1.
What are the key properties of 2-[[(3R)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-[(1R)-1-cyclopropylethyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
2-[[(3R)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-[(1R)-1-cyclopropylethyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 549.75 g/mol, XLogP of 5.19, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-[(1R)-1-cyclopropylethyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71602262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).