tert-butyl 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-carboxylate

C40H57FN8O6Si — CID 71280528

IUPACtert-butyl 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-carboxylate
SMILESCC(C)(C)OC(=O)NC1CCC(NC(=O)c2cn(COCC[Si](C)(C)C)c3ncc(-c4nn(C5CCN(C(=O)OC(C)(C)C)CC5)c5cc(F)ccc45)nc23)C1
InChIInChI=1S/C40H57FN8O6Si/c1-39(2,3)54-37(51)44-27-12-11-26(21-27)43-36(50)30-23-48(24-53-18-19-56(7,8)9)35-34(30)45-31(22-42-35)33-29-13-10-25(41)20-32(29)49(46-33)28-14-16-47(17-15-28)38(52)55-40(4,5)6/h10,13,20,22-23,26-28H,11-12,14-19,21,24H2,1-9H3,(H,43,50)(H,44,51)
InChIKeyFIXBIWURULNVGL-UHFFFAOYSA-N
MW793.03 g/mol
LogP7.65
Rot. Bonds10

About tert-butyl 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-carboxylate

tert-butyl 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-carboxylate (PubChem CID 71280528) has the molecular formula C40H57FN8O6Si and a molecular weight of 793.03 g/mol. Its IUPAC name is tert-butyl 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-carboxylate.

Molecular Properties

Compound Nametert-butyl 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-carboxylate
PubChem CID71280528
Molecular FormulaC40H57FN8O6Si
Molecular Weight793.03 g/mol
Exact Mass792.42
IUPAC Nametert-butyl 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-carboxylate
SMILESCC(C)(C)OC(=O)NC1CCC(NC(=O)c2cn(COCC[Si](C)(C)C)c3ncc(-c4nn(C5CCN(C(=O)OC(C)(C)C)CC5)c5cc(F)ccc45)nc23)C1
InChIInChI=1S/C40H57FN8O6Si/c1-39(2,3)54-37(51)44-27-12-11-26(21-27)43-36(50)30-23-48(24-53-18-19-56(7,8)9)35-34(30)45-31(22-42-35)33-29-13-10-25(41)20-32(29)49(46-33)28-14-16-47(17-15-28)38(52)55-40(4,5)6/h10,13,20,22-23,26-28H,11-12,14-19,21,24H2,1-9H3,(H,43,50)(H,44,51)
InChIKeyFIXBIWURULNVGL-UHFFFAOYSA-N
XLogP7.65
TPSA154.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.03
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 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-carboxylate?
The IUPAC name of tert-butyl 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-carboxylate (CID 71280528) is tert-butyl 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-carboxylate.
What is the SMILES notation for tert-butyl 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-carboxylate?
The canonical SMILES for tert-butyl 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-carboxylate is CC(C)(C)OC(=O)NC1CCC(NC(=O)c2cn(COCC[Si](C)(C)C)c3ncc(-c4nn(C5CCN(C(=O)OC(C)(C)C)CC5)c5cc(F)ccc45)nc23)C1.
What is the InChIKey of tert-butyl 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-carboxylate?
The InChIKey is FIXBIWURULNVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H57FN8O6Si/c1-39(2,3)54-37(51)44-27-12-11-26(21-27)43-36(50)30-23-48(24-53-18-19-56(7,8)9)35-34(30)45-31(22-42-35)33-29-13-10-25(41)20-32(29)49(46-33)28-14-16-47(17-15-28)38(52)55-40(4,5)6/h10,13,20,22-23,26-28H,11-12,14-19,21,24H2,1-9H3,(H,43,50)(H,44,51).
What are the key properties of tert-butyl 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-carboxylate?
tert-butyl 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-carboxylate has a molecular weight of 793.03 g/mol, XLogP of 7.65, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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-carboxylate is sourced from PubChem (CID 71280528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).