tert-butyl N-[(3S,5S)-1-[5-amino-1-(3-cyano-4-pyridinyl)-7-fluoroindazol-4-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-3-yl]carbamate

C29H40FN7O3Si — CID 152556167

IUPACtert-butyl N-[(3S,5S)-1-[5-amino-1-(3-cyano-4-pyridinyl)-7-fluoroindazol-4-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)N(c2c(N)cc(F)c3c2cnn3-c2ccncc2C#N)C1
InChIInChI=1S/C29H40FN7O3Si/c1-28(2,3)40-27(38)35-19-11-20(17-39-41(7,8)29(4,5)6)36(16-19)26-21-15-34-37(25(21)22(30)12-23(26)32)24-9-10-33-14-18(24)13-31/h9-10,12,14-15,19-20H,11,16-17,32H2,1-8H3,(H,35,38)/t19-,20-/m0/s1
InChIKeyYONJQRBSJAVANN-PMACEKPBSA-N
MW581.77 g/mol
LogP5.51
Rot. Bonds6

About tert-butyl N-[(3S,5S)-1-[5-amino-1-(3-cyano-4-pyridinyl)-7-fluoroindazol-4-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S,5S)-1-[5-amino-1-(3-cyano-4-pyridinyl)-7-fluoroindazol-4-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-3-yl]carbamate (PubChem CID 152556167) has the molecular formula C29H40FN7O3Si and a molecular weight of 581.77 g/mol. Its IUPAC name is tert-butyl N-[(3S,5S)-1-[5-amino-1-(3-cyano-4-pyridinyl)-7-fluoroindazol-4-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,5S)-1-[5-amino-1-(3-cyano-4-pyridinyl)-7-fluoroindazol-4-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-3-yl]carbamate
PubChem CID152556167
Molecular FormulaC29H40FN7O3Si
Molecular Weight581.77 g/mol
Exact Mass581.29
IUPAC Nametert-butyl N-[(3S,5S)-1-[5-amino-1-(3-cyano-4-pyridinyl)-7-fluoroindazol-4-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)N(c2c(N)cc(F)c3c2cnn3-c2ccncc2C#N)C1
InChIInChI=1S/C29H40FN7O3Si/c1-28(2,3)40-27(38)35-19-11-20(17-39-41(7,8)29(4,5)6)36(16-19)26-21-15-34-37(25(21)22(30)12-23(26)32)24-9-10-33-14-18(24)13-31/h9-10,12,14-15,19-20H,11,16-17,32H2,1-8H3,(H,35,38)/t19-,20-/m0/s1
InChIKeyYONJQRBSJAVANN-PMACEKPBSA-N
XLogP5.51
TPSA131.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.77
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

butyl N-[(3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[5-[(6-chloropyridine-2-carbonyl)amino]-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]pyrrolidin-3-yl]carbamate
CID 155760559
tert-butyl N-[1-(3-amino-4-pyridinyl)-6-methylpiperidin-3-yl]carbamate
CID 71007348
tert-butyl N-[1-(3-amino-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate
CID 58386783
tert-butyl N-[(3S,5R)-1-(3-amino-4-pyridinyl)-5-iodopiperidin-3-yl]carbamate
CID 89152155
tert-butyl N-[1-(3-amino-4-pyridinyl)piperidin-4-yl]carbamate
CID 59332173
tert-butyl 2-[2-(3-amino-5-fluoro-4-pyridinyl)ethynyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]morpholine-4-carboxylate
CID 144871019
tert-butyl N-[1-(3-amino-4-pyridinyl)piperidin-4-yl]carbamate;ethane
CID 143755854
tert-butyl N-[(3S)-1-(3-amino-4-pyridinyl)piperidin-3-yl]carbamate
CID 59332360
tert-butyl N-[(3R,4R)-1-(3-amino-4-pyridinyl)-4-fluoropiperidin-3-yl]carbamate
CID 58386807
tert-butyl N-[1-(2-amino-5-bromophenyl)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate
CID 139446032
tert-butyl N-[1-(3-amino-4-pyridinyl)-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]carbamate
CID 77419825
tert-butyl N-[(3S,5R)-1-(3-isothiocyanato-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate
CID 131734135

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,5S)-1-[5-amino-1-(3-cyano-4-pyridinyl)-7-fluoroindazol-4-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,5S)-1-[5-amino-1-(3-cyano-4-pyridinyl)-7-fluoroindazol-4-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-3-yl]carbamate (CID 152556167) is tert-butyl N-[(3S,5S)-1-[5-amino-1-(3-cyano-4-pyridinyl)-7-fluoroindazol-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-1-(3-cyano-4-pyridinyl)-7-fluoroindazol-4-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,5S)-1-[5-amino-1-(3-cyano-4-pyridinyl)-7-fluoroindazol-4-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)N(c2c(N)cc(F)c3c2cnn3-c2ccncc2C#N)C1.
What is the InChIKey of tert-butyl N-[(3S,5S)-1-[5-amino-1-(3-cyano-4-pyridinyl)-7-fluoroindazol-4-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-3-yl]carbamate?
The InChIKey is YONJQRBSJAVANN-PMACEKPBSA-N. The full InChI is InChI=1S/C29H40FN7O3Si/c1-28(2,3)40-27(38)35-19-11-20(17-39-41(7,8)29(4,5)6)36(16-19)26-21-15-34-37(25(21)22(30)12-23(26)32)24-9-10-33-14-18(24)13-31/h9-10,12,14-15,19-20H,11,16-17,32H2,1-8H3,(H,35,38)/t19-,20-/m0/s1.
What are the key properties of tert-butyl N-[(3S,5S)-1-[5-amino-1-(3-cyano-4-pyridinyl)-7-fluoroindazol-4-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,5S)-1-[5-amino-1-(3-cyano-4-pyridinyl)-7-fluoroindazol-4-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-3-yl]carbamate has a molecular weight of 581.77 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,5S)-1-[5-amino-1-(3-cyano-4-pyridinyl)-7-fluoroindazol-4-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 152556167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).