tert-butyl-[(2S)-1-[[7-[5-(trifluoromethyl)pyrimidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methoxy]butan-2-yl]carbamic acid

C20H28F3N7O3 — CID 174219147

IUPACtert-butyl-[(2S)-1-[[7-[5-(trifluoromethyl)pyrimidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methoxy]butan-2-yl]carbamic acid
SMILESCC[C@@H](COCc1nc2n(n1)CCN(c1ncc(C(F)(F)F)cn1)C2)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C20H28F3N7O3/c1-5-14(30(18(31)32)19(2,3)4)11-33-12-15-26-16-10-28(6-7-29(16)27-15)17-24-8-13(9-25-17)20(21,22)23/h8-9,14H,5-7,10-12H2,1-4H3,(H,31,32)/t14-/m0/s1
InChIKeyQHAXXGRTIZKPCL-AWEZNQCLSA-N
MW471.48 g/mol
LogP3.18
Rot. Bonds7

About tert-butyl-[(2S)-1-[[7-[5-(trifluoromethyl)pyrimidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methoxy]butan-2-yl]carbamic acid

tert-butyl-[(2S)-1-[[7-[5-(trifluoromethyl)pyrimidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methoxy]butan-2-yl]carbamic acid (PubChem CID 174219147) has the molecular formula C20H28F3N7O3 and a molecular weight of 471.48 g/mol. Its IUPAC name is tert-butyl-[(2S)-1-[[7-[5-(trifluoromethyl)pyrimidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methoxy]butan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S)-1-[[7-[5-(trifluoromethyl)pyrimidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methoxy]butan-2-yl]carbamic acid
PubChem CID174219147
Molecular FormulaC20H28F3N7O3
Molecular Weight471.48 g/mol
Exact Mass471.22
IUPAC Nametert-butyl-[(2S)-1-[[7-[5-(trifluoromethyl)pyrimidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methoxy]butan-2-yl]carbamic acid
SMILESCC[C@@H](COCc1nc2n(n1)CCN(c1ncc(C(F)(F)F)cn1)C2)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C20H28F3N7O3/c1-5-14(30(18(31)32)19(2,3)4)11-33-12-15-26-16-10-28(6-7-29(16)27-15)17-24-8-13(9-25-17)20(21,22)23/h8-9,14H,5-7,10-12H2,1-4H3,(H,31,32)/t14-/m0/s1
InChIKeyQHAXXGRTIZKPCL-AWEZNQCLSA-N
XLogP3.18
TPSA109.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl-[(2S)-1-[[7-[5-(trifluoromethyl)pyrimidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methoxy]butan-2-yl]carbamic acid with MolForge

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Related Compounds

tert-butyl-[1-[[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-2-yl]methoxy]propan-2-yl]carbamic acid
CID 175564612
tert-butyl-[(1E)-1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]iminobutan-2-yl]carbamic acid
CID 170167700
4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 171778967
3-[(2S)-2-hydroxypropoxy]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 146218314
2-[[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]methyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-8-one
CID 171579124
5-(trifluoromethyl)-4-[[(2S)-1-[[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]-1H-pyridazin-6-one
CID 166132288
[3-(2-methylbutan-2-yl)azetidin-3-yl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 171493249
N-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]acetamide
CID 175401746
4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
CID 129105303
(2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 174238746
1-[[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]amino]propan-2-ylcarbamic acid
CID 174218118
2-(2-aminopropylamino)oxy-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 174227916

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-1-[[7-[5-(trifluoromethyl)pyrimidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methoxy]butan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S)-1-[[7-[5-(trifluoromethyl)pyrimidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methoxy]butan-2-yl]carbamic acid (CID 174219147) is tert-butyl-[(2S)-1-[[7-[5-(trifluoromethyl)pyrimidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methoxy]butan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S)-1-[[7-[5-(trifluoromethyl)pyrimidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methoxy]butan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S)-1-[[7-[5-(trifluoromethyl)pyrimidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methoxy]butan-2-yl]carbamic acid is CC[C@@H](COCc1nc2n(n1)CCN(c1ncc(C(F)(F)F)cn1)C2)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2S)-1-[[7-[5-(trifluoromethyl)pyrimidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methoxy]butan-2-yl]carbamic acid?
The InChIKey is QHAXXGRTIZKPCL-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H28F3N7O3/c1-5-14(30(18(31)32)19(2,3)4)11-33-12-15-26-16-10-28(6-7-29(16)27-15)17-24-8-13(9-25-17)20(21,22)23/h8-9,14H,5-7,10-12H2,1-4H3,(H,31,32)/t14-/m0/s1.
What are the key properties of tert-butyl-[(2S)-1-[[7-[5-(trifluoromethyl)pyrimidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methoxy]butan-2-yl]carbamic acid?
tert-butyl-[(2S)-1-[[7-[5-(trifluoromethyl)pyrimidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methoxy]butan-2-yl]carbamic acid has a molecular weight of 471.48 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-1-[[7-[5-(trifluoromethyl)pyrimidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methoxy]butan-2-yl]carbamic acid is sourced from PubChem (CID 174219147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).