tert-butyl 3-[[3,5-difluoro-6-[7-(3-tritylimidazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate

C44H41F2N7O2 — CID 169129367

IUPACtert-butyl 3-[[3,5-difluoro-6-[7-(3-tritylimidazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2nc(-c3cnc4cc(-c5cncn5C(c5ccccc5)(c5ccccc5)c5ccccc5)ccn34)c(F)cc2F)C1
InChIInChI=1S/C44H41F2N7O2/c1-43(2,3)55-42(54)51-22-13-20-34(28-51)49-41-36(46)25-35(45)40(50-41)38-27-48-39-24-30(21-23-52(38)39)37-26-47-29-53(37)44(31-14-7-4-8-15-31,32-16-9-5-10-17-32)33-18-11-6-12-19-33/h4-12,14-19,21,23-27,29,34H,13,20,22,28H2,1-3H3,(H,49,50)
InChIKeyGDWZPXUOOYMZSF-UHFFFAOYSA-N
MW737.86 g/mol
LogP9.19
Rot. Bonds8

About tert-butyl 3-[[3,5-difluoro-6-[7-(3-tritylimidazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate

tert-butyl 3-[[3,5-difluoro-6-[7-(3-tritylimidazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate (PubChem CID 169129367) has the molecular formula C44H41F2N7O2 and a molecular weight of 737.86 g/mol. Its IUPAC name is tert-butyl 3-[[3,5-difluoro-6-[7-(3-tritylimidazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3,5-difluoro-6-[7-(3-tritylimidazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate
PubChem CID169129367
Molecular FormulaC44H41F2N7O2
Molecular Weight737.86 g/mol
Exact Mass737.33
IUPAC Nametert-butyl 3-[[3,5-difluoro-6-[7-(3-tritylimidazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2nc(-c3cnc4cc(-c5cncn5C(c5ccccc5)(c5ccccc5)c5ccccc5)ccn34)c(F)cc2F)C1
InChIInChI=1S/C44H41F2N7O2/c1-43(2,3)55-42(54)51-22-13-20-34(28-51)49-41-36(46)25-35(45)40(50-41)38-27-48-39-24-30(21-23-52(38)39)37-26-47-29-53(37)44(31-14-7-4-8-15-31,32-16-9-5-10-17-32)33-18-11-6-12-19-33/h4-12,14-19,21,23-27,29,34H,13,20,22,28H2,1-3H3,(H,49,50)
InChIKeyGDWZPXUOOYMZSF-UHFFFAOYSA-N
XLogP9.19
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.86
LogP ≤ 59.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3,5-difluoro-6-[7-(3-tritylimidazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3,5-difluoro-6-[7-(3-tritylimidazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate (CID 169129367) is tert-butyl 3-[[3,5-difluoro-6-[7-(3-tritylimidazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3,5-difluoro-6-[7-(3-tritylimidazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3,5-difluoro-6-[7-(3-tritylimidazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Nc2nc(-c3cnc4cc(-c5cncn5C(c5ccccc5)(c5ccccc5)c5ccccc5)ccn34)c(F)cc2F)C1.
What is the InChIKey of tert-butyl 3-[[3,5-difluoro-6-[7-(3-tritylimidazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate?
The InChIKey is GDWZPXUOOYMZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41F2N7O2/c1-43(2,3)55-42(54)51-22-13-20-34(28-51)49-41-36(46)25-35(45)40(50-41)38-27-48-39-24-30(21-23-52(38)39)37-26-47-29-53(37)44(31-14-7-4-8-15-31,32-16-9-5-10-17-32)33-18-11-6-12-19-33/h4-12,14-19,21,23-27,29,34H,13,20,22,28H2,1-3H3,(H,49,50).
What are the key properties of tert-butyl 3-[[3,5-difluoro-6-[7-(3-tritylimidazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate?
tert-butyl 3-[[3,5-difluoro-6-[7-(3-tritylimidazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate has a molecular weight of 737.86 g/mol, XLogP of 9.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3,5-difluoro-6-[7-(3-tritylimidazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 169129367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).