tert-butyl (1R,2R,5R)-2-[[2-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-8-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C19H23BrF3N5O2S — CID 178125027

IUPACtert-butyl (1R,2R,5R)-2-[[2-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-8-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1[C@H](Nc1nccn3c(SC(F)(F)F)c(Br)nc13)CC2
InChIInChI=1S/C19H23BrF3N5O2S/c1-18(2,3)30-17(29)28-10-4-6-11(12(28)7-5-10)25-14-15-26-13(20)16(31-19(21,22)23)27(15)9-8-24-14/h8-12H,4-7H2,1-3H3,(H,24,25)/t10-,11-,12-/m1/s1
InChIKeyYWLISNZKQRQUHM-IJLUTSLNSA-N
MW522.39 g/mol
LogP5.45
Rot. Bonds3

About tert-butyl (1R,2R,5R)-2-[[2-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-8-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,2R,5R)-2-[[2-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-8-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 178125027) has the molecular formula C19H23BrF3N5O2S and a molecular weight of 522.39 g/mol. Its IUPAC name is tert-butyl (1R,2R,5R)-2-[[2-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-8-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2R,5R)-2-[[2-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-8-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID178125027
Molecular FormulaC19H23BrF3N5O2S
Molecular Weight522.39 g/mol
Exact Mass521.07
IUPAC Nametert-butyl (1R,2R,5R)-2-[[2-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-8-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1[C@H](Nc1nccn3c(SC(F)(F)F)c(Br)nc13)CC2
InChIInChI=1S/C19H23BrF3N5O2S/c1-18(2,3)30-17(29)28-10-4-6-11(12(28)7-5-10)25-14-15-26-13(20)16(31-19(21,22)23)27(15)9-8-24-14/h8-12H,4-7H2,1-3H3,(H,24,25)/t10-,11-,12-/m1/s1
InChIKeyYWLISNZKQRQUHM-IJLUTSLNSA-N
XLogP5.45
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.39
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (1R,2R,5R)-2-[[2-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-8-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,2R,5R)-2-[(4-amino-6-chloro-5-methylpyridazin-3-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 172535324
tert-butyl (1S,2R,4R)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 118156598
tert-butyl (1R,4S)-2-[(5-amino-6-chloropyrimidin-4-yl)amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 71593672
3-methoxy-4-[3-[1-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-6-(trifluoromethylsulfanyl)pyrrolo[1,2-a]pyrazin-7-yl]prop-2-ynylamino]benzoic acid
CID 178125337
tert-butyl (1S,2R,4R)-2-[[5-(difluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 118867992
tert-butyl (1S,2R,5S)-2-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 10682308
tert-butyl (1S,2S,3R,5R)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97290213
tert-butyl (1R,2R,5R)-2-amino-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 112756703
tert-butyl (1S,2S,4R)-2-[(2-phenoxyacetyl)amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 97290215
tert-butyl 2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 175676819
(2Z)-2-[2-fluoro-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-ylidene]acetic acid
CID 146050110
tert-butyl (1R,2R,4S)-2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10732393

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2R,5R)-2-[[2-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-8-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,2R,5R)-2-[[2-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-8-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 178125027) is tert-butyl (1R,2R,5R)-2-[[2-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-8-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,2R,5R)-2-[[2-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-8-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,2R,5R)-2-[[2-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-8-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1[C@H](Nc1nccn3c(SC(F)(F)F)c(Br)nc13)CC2.
What is the InChIKey of tert-butyl (1R,2R,5R)-2-[[2-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-8-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is YWLISNZKQRQUHM-IJLUTSLNSA-N. The full InChI is InChI=1S/C19H23BrF3N5O2S/c1-18(2,3)30-17(29)28-10-4-6-11(12(28)7-5-10)25-14-15-26-13(20)16(31-19(21,22)23)27(15)9-8-24-14/h8-12H,4-7H2,1-3H3,(H,24,25)/t10-,11-,12-/m1/s1.
What are the key properties of tert-butyl (1R,2R,5R)-2-[[2-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-8-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,2R,5R)-2-[[2-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-8-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 522.39 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2R,5R)-2-[[2-bromo-3-(trifluoromethylsulfanyl)imidazo[1,2-a]pyrazin-8-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 178125027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).