tert-butyl N-[(3R)-1-[2-fluoro-6-[[4-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-3-yl]carbamate

C35H47FN8O4Si — CID 70650805

IUPACtert-butyl N-[(3R)-1-[2-fluoro-6-[[4-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(F)cccc2NC(=O)c2nc(-c3cnn(Cc4cccnc4)c3)cn2COCC[Si](C)(C)C)C1
InChIInChI=1S/C35H47FN8O4Si/c1-35(2,3)48-34(46)39-27-11-9-15-42(22-27)31-28(36)12-7-13-29(31)41-33(45)32-40-30(23-43(32)24-47-16-17-49(4,5)6)26-19-38-44(21-26)20-25-10-8-14-37-18-25/h7-8,10,12-14,18-19,21,23,27H,9,11,15-17,20,22,24H2,1-6H3,(H,39,46)(H,41,45)/t27-/m1/s1
InChIKeyDGPAFKBABIIPQV-HHHXNRCGSA-N
MW690.90 g/mol
LogP6.39
Rot. Bonds12

About tert-butyl N-[(3R)-1-[2-fluoro-6-[[4-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[2-fluoro-6-[[4-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-3-yl]carbamate (PubChem CID 70650805) has the molecular formula C35H47FN8O4Si and a molecular weight of 690.90 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[2-fluoro-6-[[4-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[2-fluoro-6-[[4-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-3-yl]carbamate
PubChem CID70650805
Molecular FormulaC35H47FN8O4Si
Molecular Weight690.90 g/mol
Exact Mass690.35
IUPAC Nametert-butyl N-[(3R)-1-[2-fluoro-6-[[4-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(F)cccc2NC(=O)c2nc(-c3cnn(Cc4cccnc4)c3)cn2COCC[Si](C)(C)C)C1
InChIInChI=1S/C35H47FN8O4Si/c1-35(2,3)48-34(46)39-27-11-9-15-42(22-27)31-28(36)12-7-13-29(31)41-33(45)32-40-30(23-43(32)24-47-16-17-49(4,5)6)26-19-38-44(21-26)20-25-10-8-14-37-18-25/h7-8,10,12-14,18-19,21,23,27H,9,11,15-17,20,22,24H2,1-6H3,(H,39,46)(H,41,45)/t27-/m1/s1
InChIKeyDGPAFKBABIIPQV-HHHXNRCGSA-N
XLogP6.39
TPSA128.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.90
LogP ≤ 56.39
H-Bond Donors ≤ 52
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 tert-butyl N-[(3R)-1-[2-fluoro-6-[[4-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[2-fluoro-6-[[4-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-3-yl]carbamate (CID 70650805) is tert-butyl N-[(3R)-1-[2-fluoro-6-[[4-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[2-fluoro-6-[[4-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[2-fluoro-6-[[4-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(F)cccc2NC(=O)c2nc(-c3cnn(Cc4cccnc4)c3)cn2COCC[Si](C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[2-fluoro-6-[[4-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-3-yl]carbamate?
The InChIKey is DGPAFKBABIIPQV-HHHXNRCGSA-N. The full InChI is InChI=1S/C35H47FN8O4Si/c1-35(2,3)48-34(46)39-27-11-9-15-42(22-27)31-28(36)12-7-13-29(31)41-33(45)32-40-30(23-43(32)24-47-16-17-49(4,5)6)26-19-38-44(21-26)20-25-10-8-14-37-18-25/h7-8,10,12-14,18-19,21,23,27H,9,11,15-17,20,22,24H2,1-6H3,(H,39,46)(H,41,45)/t27-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[2-fluoro-6-[[4-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[2-fluoro-6-[[4-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-3-yl]carbamate has a molecular weight of 690.90 g/mol, XLogP of 6.39, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[2-fluoro-6-[[4-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 70650805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).