benzyl N-[[(2S,4S)-1-(5-amino-7-fluoro-1-methylindazol-4-yl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methyl]carbamate

C27H38FN5O3Si — CID 153424229

IUPACbenzyl N-[[(2S,4S)-1-(5-amino-7-fluoro-1-methylindazol-4-yl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methyl]carbamate
SMILESCn1ncc2c(N3C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]3CNC(=O)OCc3ccccc3)c(N)cc(F)c21
InChIInChI=1S/C27H38FN5O3Si/c1-27(2,3)37(5,6)36-20-12-19(14-30-26(34)35-17-18-10-8-7-9-11-18)33(16-20)25-21-15-31-32(4)24(21)22(28)13-23(25)29/h7-11,13,15,19-20H,12,14,16-17,29H2,1-6H3,(H,30,34)/t19-,20-/m0/s1
InChIKeyHOQDHARQYUYMET-PMACEKPBSA-N
MW527.72 g/mol
LogP5.19
Rot. Bonds7

About benzyl N-[[(2S,4S)-1-(5-amino-7-fluoro-1-methylindazol-4-yl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methyl]carbamate

benzyl N-[[(2S,4S)-1-(5-amino-7-fluoro-1-methylindazol-4-yl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methyl]carbamate (PubChem CID 153424229) has the molecular formula C27H38FN5O3Si and a molecular weight of 527.72 g/mol. Its IUPAC name is benzyl N-[[(2S,4S)-1-(5-amino-7-fluoro-1-methylindazol-4-yl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[(2S,4S)-1-(5-amino-7-fluoro-1-methylindazol-4-yl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methyl]carbamate
PubChem CID153424229
Molecular FormulaC27H38FN5O3Si
Molecular Weight527.72 g/mol
Exact Mass527.27
IUPAC Namebenzyl N-[[(2S,4S)-1-(5-amino-7-fluoro-1-methylindazol-4-yl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methyl]carbamate
SMILESCn1ncc2c(N3C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]3CNC(=O)OCc3ccccc3)c(N)cc(F)c21
InChIInChI=1S/C27H38FN5O3Si/c1-27(2,3)37(5,6)36-20-12-19(14-30-26(34)35-17-18-10-8-7-9-11-18)33(16-20)25-21-15-31-32(4)24(21)22(28)13-23(25)29/h7-11,13,15,19-20H,12,14,16-17,29H2,1-6H3,(H,30,34)/t19-,20-/m0/s1
InChIKeyHOQDHARQYUYMET-PMACEKPBSA-N
XLogP5.19
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.72
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 benzyl N-[[(2S,4S)-1-(5-amino-7-fluoro-1-methylindazol-4-yl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[(2S,4S)-1-(5-amino-7-fluoro-1-methylindazol-4-yl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methyl]carbamate (CID 153424229) is benzyl N-[[(2S,4S)-1-(5-amino-7-fluoro-1-methylindazol-4-yl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[(2S,4S)-1-(5-amino-7-fluoro-1-methylindazol-4-yl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[(2S,4S)-1-(5-amino-7-fluoro-1-methylindazol-4-yl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methyl]carbamate is Cn1ncc2c(N3C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]3CNC(=O)OCc3ccccc3)c(N)cc(F)c21.
What is the InChIKey of benzyl N-[[(2S,4S)-1-(5-amino-7-fluoro-1-methylindazol-4-yl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methyl]carbamate?
The InChIKey is HOQDHARQYUYMET-PMACEKPBSA-N. The full InChI is InChI=1S/C27H38FN5O3Si/c1-27(2,3)37(5,6)36-20-12-19(14-30-26(34)35-17-18-10-8-7-9-11-18)33(16-20)25-21-15-31-32(4)24(21)22(28)13-23(25)29/h7-11,13,15,19-20H,12,14,16-17,29H2,1-6H3,(H,30,34)/t19-,20-/m0/s1.
What are the key properties of benzyl N-[[(2S,4S)-1-(5-amino-7-fluoro-1-methylindazol-4-yl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methyl]carbamate?
benzyl N-[[(2S,4S)-1-(5-amino-7-fluoro-1-methylindazol-4-yl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methyl]carbamate has a molecular weight of 527.72 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(2S,4S)-1-(5-amino-7-fluoro-1-methylindazol-4-yl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 153424229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).