1-[4-[1-methyl-5-[(1S,5R)-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-1-yl]ethanone

C26H28F3N7O3 — CID 166105299

IUPAC1-[4-[1-methyl-5-[(1S,5R)-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2nc3nc(C(=O)N4C[C@@H]5C(COc6cccc(C(F)(F)F)n6)[C@@H]5C4)cnc3n2C)CC1
InChIInChI=1S/C26H28F3N7O3/c1-14(37)35-8-6-15(7-9-35)23-33-22-24(34(23)2)30-10-19(31-22)25(38)36-11-16-17(12-36)18(16)13-39-21-5-3-4-20(32-21)26(27,28)29/h3-5,10,15-18H,6-9,11-13H2,1-2H3/t16-,17+,18?
InChIKeyGWLJJOCKGKTKLJ-JWTNVVGKSA-N
MW543.55 g/mol
LogP2.90
Rot. Bonds5

About 1-[4-[1-methyl-5-[(1S,5R)-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-1-yl]ethanone

1-[4-[1-methyl-5-[(1S,5R)-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-1-yl]ethanone (PubChem CID 166105299) has the molecular formula C26H28F3N7O3 and a molecular weight of 543.55 g/mol. Its IUPAC name is 1-[4-[1-methyl-5-[(1S,5R)-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1-methyl-5-[(1S,5R)-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-1-yl]ethanone
PubChem CID166105299
Molecular FormulaC26H28F3N7O3
Molecular Weight543.55 g/mol
Exact Mass543.22
IUPAC Name1-[4-[1-methyl-5-[(1S,5R)-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2nc3nc(C(=O)N4C[C@@H]5C(COc6cccc(C(F)(F)F)n6)[C@@H]5C4)cnc3n2C)CC1
InChIInChI=1S/C26H28F3N7O3/c1-14(37)35-8-6-15(7-9-35)23-33-22-24(34(23)2)30-10-19(31-22)25(38)36-11-16-17(12-36)18(16)13-39-21-5-3-4-20(32-21)26(27,28)29/h3-5,10,15-18H,6-9,11-13H2,1-2H3/t16-,17+,18?
InChIKeyGWLJJOCKGKTKLJ-JWTNVVGKSA-N
XLogP2.90
TPSA106.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-[1-methyl-5-[(1S,5R)-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

[2-(4-fluorophenyl)-3-methylimidazo[4,5-b]pyrazin-5-yl]-[(1S,5R)-6-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
CID 166104536
1-[(2R)-2-methylmorpholin-4-yl]-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethanone
CID 97338117
oxan-4-yl-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone
CID 126874696
5-[6-[(3,5-difluorophenoxy)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]imidazo[4,5-b]pyrazine
CID 166104324
[3-(dimethylamino)phenyl]-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]methanone
CID 146078748
4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylic acid
CID 118377867
tert-butyl 4-[5-[2-hydroxy-1-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidine-1-carboxylate
CID 140688872
2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-[(E)-C-methyl-N-[[6-(trifluoromethyl)-2-pyridinyl]oxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 118378474
tert-butyl 4-[5-[1,1-difluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylsulfanylpyrimidin-4-yl]piperidine-1-carboxylate
CID 140688909
2-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]pyrimidine
CID 126874767
N,N-diethyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carboxamide
CID 122252087
(4-methylphenyl)-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251806

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-methyl-5-[(1S,5R)-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[1-methyl-5-[(1S,5R)-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-1-yl]ethanone (CID 166105299) is 1-[4-[1-methyl-5-[(1S,5R)-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[1-methyl-5-[(1S,5R)-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[1-methyl-5-[(1S,5R)-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2nc3nc(C(=O)N4C[C@@H]5C(COc6cccc(C(F)(F)F)n6)[C@@H]5C4)cnc3n2C)CC1.
What is the InChIKey of 1-[4-[1-methyl-5-[(1S,5R)-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-1-yl]ethanone?
The InChIKey is GWLJJOCKGKTKLJ-JWTNVVGKSA-N. The full InChI is InChI=1S/C26H28F3N7O3/c1-14(37)35-8-6-15(7-9-35)23-33-22-24(34(23)2)30-10-19(31-22)25(38)36-11-16-17(12-36)18(16)13-39-21-5-3-4-20(32-21)26(27,28)29/h3-5,10,15-18H,6-9,11-13H2,1-2H3/t16-,17+,18?.
What are the key properties of 1-[4-[1-methyl-5-[(1S,5R)-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-1-yl]ethanone?
1-[4-[1-methyl-5-[(1S,5R)-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 543.55 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-methyl-5-[(1S,5R)-6-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]imidazo[4,5-b]pyrazin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 166105299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).