4-[6-fluoro-3-[7-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]carbamoyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]indazol-1-yl]piperidine-1-carboxylic acid

C36H49FN8O6Si — CID 154464103

IUPAC4-[6-fluoro-3-[7-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]carbamoyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]indazol-1-yl]piperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CCC(NC(=O)c2cn(COCC[Si](C)(C)C)c3ncc(-c4nn(C5CCN(C(=O)O)CC5)c5cc(F)ccc45)nc23)C1
InChIInChI=1S/C36H49FN8O6Si/c1-36(2,3)51-34(47)40-24-9-8-23(18-24)39-33(46)27-20-44(21-50-15-16-52(4,5)6)32-31(27)41-28(19-38-32)30-26-10-7-22(37)17-29(26)45(42-30)25-11-13-43(14-12-25)35(48)49/h7,10,17,19-20,23-25H,8-9,11-16,18,21H2,1-6H3,(H,39,46)(H,40,47)(H,48,49)
InChIKeyJWZMYXLTSRFITB-UHFFFAOYSA-N
MW736.92 g/mol
LogP6.39
Rot. Bonds10

About 4-[6-fluoro-3-[7-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]carbamoyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]indazol-1-yl]piperidine-1-carboxylic acid

4-[6-fluoro-3-[7-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]carbamoyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]indazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 154464103) has the molecular formula C36H49FN8O6Si and a molecular weight of 736.92 g/mol. Its IUPAC name is 4-[6-fluoro-3-[7-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]carbamoyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]indazol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-fluoro-3-[7-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]carbamoyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]indazol-1-yl]piperidine-1-carboxylic acid
PubChem CID154464103
Molecular FormulaC36H49FN8O6Si
Molecular Weight736.92 g/mol
Exact Mass736.35
IUPAC Name4-[6-fluoro-3-[7-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]carbamoyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]indazol-1-yl]piperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CCC(NC(=O)c2cn(COCC[Si](C)(C)C)c3ncc(-c4nn(C5CCN(C(=O)O)CC5)c5cc(F)ccc45)nc23)C1
InChIInChI=1S/C36H49FN8O6Si/c1-36(2,3)51-34(47)40-24-9-8-23(18-24)39-33(46)27-20-44(21-50-15-16-52(4,5)6)32-31(27)41-28(19-38-32)30-26-10-7-22(37)17-29(26)45(42-30)25-11-13-43(14-12-25)35(48)49/h7,10,17,19-20,23-25H,8-9,11-16,18,21H2,1-6H3,(H,39,46)(H,40,47)(H,48,49)
InChIKeyJWZMYXLTSRFITB-UHFFFAOYSA-N
XLogP6.39
TPSA165.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.92
LogP ≤ 56.39
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 4-[6-fluoro-3-[7-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]carbamoyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]indazol-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[6-fluoro-3-[7-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]carbamoyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]indazol-1-yl]piperidine-1-carboxylic acid (CID 154464103) is 4-[6-fluoro-3-[7-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]carbamoyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]indazol-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[6-fluoro-3-[7-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]carbamoyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]indazol-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[6-fluoro-3-[7-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]carbamoyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]indazol-1-yl]piperidine-1-carboxylic acid is CC(C)(C)OC(=O)NC1CCC(NC(=O)c2cn(COCC[Si](C)(C)C)c3ncc(-c4nn(C5CCN(C(=O)O)CC5)c5cc(F)ccc45)nc23)C1.
What is the InChIKey of 4-[6-fluoro-3-[7-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]carbamoyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]indazol-1-yl]piperidine-1-carboxylic acid?
The InChIKey is JWZMYXLTSRFITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49FN8O6Si/c1-36(2,3)51-34(47)40-24-9-8-23(18-24)39-33(46)27-20-44(21-50-15-16-52(4,5)6)32-31(27)41-28(19-38-32)30-26-10-7-22(37)17-29(26)45(42-30)25-11-13-43(14-12-25)35(48)49/h7,10,17,19-20,23-25H,8-9,11-16,18,21H2,1-6H3,(H,39,46)(H,40,47)(H,48,49).
What are the key properties of 4-[6-fluoro-3-[7-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]carbamoyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]indazol-1-yl]piperidine-1-carboxylic acid?
4-[6-fluoro-3-[7-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]carbamoyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]indazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 736.92 g/mol, XLogP of 6.39, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-fluoro-3-[7-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]carbamoyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]indazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 154464103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).