tert-butyl N-[(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-3-yl]carbamate

C26H44FN5O4Si — CID 152668809

IUPACtert-butyl N-[(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-3-yl]carbamate
SMILESCOCCn1ncc2c(N3C[C@@H](NC(=O)OC(C)(C)C)C[C@H]3CO[Si](C)(C)C(C)(C)C)c(N)cc(F)c21
InChIInChI=1S/C26H44FN5O4Si/c1-25(2,3)36-24(33)30-17-12-18(16-35-37(8,9)26(4,5)6)31(15-17)23-19-14-29-32(10-11-34-7)22(19)20(27)13-21(23)28/h13-14,17-18H,10-12,15-16,28H2,1-9H3,(H,30,33)/t17-,18-/m0/s1
InChIKeyZLBUZXRMMVTUGA-ROUUACIJSA-N
MW537.75 g/mol
LogP4.90
Rot. Bonds8

About tert-butyl N-[(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-3-yl]carbamate (PubChem CID 152668809) has the molecular formula C26H44FN5O4Si and a molecular weight of 537.75 g/mol. Its IUPAC name is tert-butyl N-[(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-3-yl]carbamate
PubChem CID152668809
Molecular FormulaC26H44FN5O4Si
Molecular Weight537.75 g/mol
Exact Mass537.31
IUPAC Nametert-butyl N-[(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-3-yl]carbamate
SMILESCOCCn1ncc2c(N3C[C@@H](NC(=O)OC(C)(C)C)C[C@H]3CO[Si](C)(C)C(C)(C)C)c(N)cc(F)c21
InChIInChI=1S/C26H44FN5O4Si/c1-25(2,3)36-24(33)30-17-12-18(16-35-37(8,9)26(4,5)6)31(15-17)23-19-14-29-32(10-11-34-7)22(19)20(27)13-21(23)28/h13-14,17-18H,10-12,15-16,28H2,1-9H3,(H,30,33)/t17-,18-/m0/s1
InChIKeyZLBUZXRMMVTUGA-ROUUACIJSA-N
XLogP4.90
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.75
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-3-yl]carbamate (CID 152668809) is tert-butyl N-[(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-3-yl]carbamate is COCCn1ncc2c(N3C[C@@H](NC(=O)OC(C)(C)C)C[C@H]3CO[Si](C)(C)C(C)(C)C)c(N)cc(F)c21.
What is the InChIKey of tert-butyl N-[(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-3-yl]carbamate?
The InChIKey is ZLBUZXRMMVTUGA-ROUUACIJSA-N. The full InChI is InChI=1S/C26H44FN5O4Si/c1-25(2,3)36-24(33)30-17-12-18(16-35-37(8,9)26(4,5)6)31(15-17)23-19-14-29-32(10-11-34-7)22(19)20(27)13-21(23)28/h13-14,17-18H,10-12,15-16,28H2,1-9H3,(H,30,33)/t17-,18-/m0/s1.
What are the key properties of tert-butyl N-[(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-3-yl]carbamate has a molecular weight of 537.75 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 152668809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).