tert-butyl N-[4-[[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]-1-(trifluoromethyl)spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carbonyl]amino]methyl]phenyl]carbamate

C32H37F3N6O5 — CID 177222456

IUPACtert-butyl N-[4-[[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]-1-(trifluoromethyl)spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carbonyl]amino]methyl]phenyl]carbamate
SMILESCN(C)C(=O)c1ccc(CN2CCn3c(C(=O)NCc4ccc(NC(=O)OC(C)(C)C)cc4)nc(C(F)(F)F)c3C23COC3)cc1
InChIInChI=1S/C32H37F3N6O5/c1-30(2,3)46-29(44)37-23-12-8-20(9-13-23)16-36-27(42)26-38-24(32(33,34)35)25-31(18-45-19-31)40(14-15-41(25)26)17-21-6-10-22(11-7-21)28(43)39(4)5/h6-13H,14-19H2,1-5H3,(H,36,42)(H,37,44)
InChIKeyHWHWYVPUUUZSTI-UHFFFAOYSA-N
MW642.68 g/mol
LogP4.62
Rot. Bonds7

About tert-butyl N-[4-[[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]-1-(trifluoromethyl)spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carbonyl]amino]methyl]phenyl]carbamate

tert-butyl N-[4-[[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]-1-(trifluoromethyl)spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carbonyl]amino]methyl]phenyl]carbamate (PubChem CID 177222456) has the molecular formula C32H37F3N6O5 and a molecular weight of 642.68 g/mol. Its IUPAC name is tert-butyl N-[4-[[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]-1-(trifluoromethyl)spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carbonyl]amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]-1-(trifluoromethyl)spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carbonyl]amino]methyl]phenyl]carbamate
PubChem CID177222456
Molecular FormulaC32H37F3N6O5
Molecular Weight642.68 g/mol
Exact Mass642.28
IUPAC Nametert-butyl N-[4-[[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]-1-(trifluoromethyl)spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carbonyl]amino]methyl]phenyl]carbamate
SMILESCN(C)C(=O)c1ccc(CN2CCn3c(C(=O)NCc4ccc(NC(=O)OC(C)(C)C)cc4)nc(C(F)(F)F)c3C23COC3)cc1
InChIInChI=1S/C32H37F3N6O5/c1-30(2,3)46-29(44)37-23-12-8-20(9-13-23)16-36-27(42)26-38-24(32(33,34)35)25-31(18-45-19-31)40(14-15-41(25)26)17-21-6-10-22(11-7-21)28(43)39(4)5/h6-13H,14-19H2,1-5H3,(H,36,42)(H,37,44)
InChIKeyHWHWYVPUUUZSTI-UHFFFAOYSA-N
XLogP4.62
TPSA118.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.68
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[4-[[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]-1-(trifluoromethyl)spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carbonyl]amino]methyl]phenyl]carbamate with MolForge

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Related Compounds

1-chloro-N-[[4-[[1-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carboxamide
CID 177222687
N-[4-[[[2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carbonyl]amino]methyl]phenyl]-2-oxa-7-azaspiro[3.5]nonane-7-carboxamide
CID 177222654
methyl 8-bromo-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-oxetane]-6-carboxylate
CID 177222307
tert-butyl 4-[4-[[4-[[[7-[[4-(dimethylcarbamoyl)-2,6-difluorophenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carbonyl]amino]methyl]phenyl]carbamoyl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 177222450
N-[[4-(bicyclo[1.1.1]pentane-1-carbonylamino)phenyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
CID 177222312
2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[4-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
CID 177222628
tert-butyl N-[4-(benzylcarbamoyl)phenyl]carbamate
CID 9041136
N-[[4-[(3-cyanoazetidine-1-carbonyl)amino]phenyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
CID 177222536
2-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-[[4-[(5-methyl-1-piperidin-4-ylpyrazole-4-carbonyl)amino]phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
CID 177222212
CID 177222188
CID 177222188
N-[[5-(cyclopropanecarbonylamino)-2-pyridinyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]-1',1'-difluorospiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-cyclobutane]-6-carboxamide
CID 177222468
N-[[4-[[1-(1-cyclobutylpiperidin-4-yl)-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]-1',1'-difluorospiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-cyclobutane]-6-carboxamide
CID 177222729

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]-1-(trifluoromethyl)spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carbonyl]amino]methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]-1-(trifluoromethyl)spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carbonyl]amino]methyl]phenyl]carbamate (CID 177222456) is tert-butyl N-[4-[[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]-1-(trifluoromethyl)spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carbonyl]amino]methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]-1-(trifluoromethyl)spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carbonyl]amino]methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]-1-(trifluoromethyl)spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carbonyl]amino]methyl]phenyl]carbamate is CN(C)C(=O)c1ccc(CN2CCn3c(C(=O)NCc4ccc(NC(=O)OC(C)(C)C)cc4)nc(C(F)(F)F)c3C23COC3)cc1.
What is the InChIKey of tert-butyl N-[4-[[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]-1-(trifluoromethyl)spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carbonyl]amino]methyl]phenyl]carbamate?
The InChIKey is HWHWYVPUUUZSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N6O5/c1-30(2,3)46-29(44)37-23-12-8-20(9-13-23)16-36-27(42)26-38-24(32(33,34)35)25-31(18-45-19-31)40(14-15-41(25)26)17-21-6-10-22(11-7-21)28(43)39(4)5/h6-13H,14-19H2,1-5H3,(H,36,42)(H,37,44).
What are the key properties of tert-butyl N-[4-[[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]-1-(trifluoromethyl)spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carbonyl]amino]methyl]phenyl]carbamate?
tert-butyl N-[4-[[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]-1-(trifluoromethyl)spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carbonyl]amino]methyl]phenyl]carbamate has a molecular weight of 642.68 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]-1-(trifluoromethyl)spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carbonyl]amino]methyl]phenyl]carbamate is sourced from PubChem (CID 177222456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).