[4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone

C31H34F3N7O4S — CID 54754917

IUPAC[4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone
SMILESO=C(C1CCC(Nc2nccc(-n3ccc4c(OCC5CCS(=O)(=O)C5)cccc43)n2)CC1)N1CCn2cc(C(F)(F)F)nc2C1
InChIInChI=1S/C31H34F3N7O4S/c32-31(33,34)26-16-39-13-14-40(17-28(39)37-26)29(42)21-4-6-22(7-5-21)36-30-35-11-8-27(38-30)41-12-9-23-24(41)2-1-3-25(23)45-18-20-10-15-46(43,44)19-20/h1-3,8-9,11-12,16,20-22H,4-7,10,13-15,17-19H2,(H,35,36,38)
InChIKeyDOWGLQUBERXNRL-UHFFFAOYSA-N
MW657.72 g/mol
LogP4.46
Rot. Bonds7

About [4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone

[4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone (PubChem CID 54754917) has the molecular formula C31H34F3N7O4S and a molecular weight of 657.72 g/mol. Its IUPAC name is [4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name[4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone
PubChem CID54754917
Molecular FormulaC31H34F3N7O4S
Molecular Weight657.72 g/mol
Exact Mass657.23
IUPAC Name[4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone
SMILESO=C(C1CCC(Nc2nccc(-n3ccc4c(OCC5CCS(=O)(=O)C5)cccc43)n2)CC1)N1CCn2cc(C(F)(F)F)nc2C1
InChIInChI=1S/C31H34F3N7O4S/c32-31(33,34)26-16-39-13-14-40(17-28(39)37-26)29(42)21-4-6-22(7-5-21)36-30-35-11-8-27(38-30)41-12-9-23-24(41)2-1-3-25(23)45-18-20-10-15-46(43,44)19-20/h1-3,8-9,11-12,16,20-22H,4-7,10,13-15,17-19H2,(H,35,36,38)
InChIKeyDOWGLQUBERXNRL-UHFFFAOYSA-N
XLogP4.46
TPSA124.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.72
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone with MolForge

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Related Compounds

(4-Hydroxy-piperidin-1-yl)-(4-{4-[4-(3-methanesulfonyl-propoxy)-indol-1-yl]-pyrimidin-2-ylamino}-cyclohexyl)-methanone
CID 58017084
(4,4-Difluoropiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
CID 59743368
N,N-diethyl-4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 59743445
[(3R)-3-fluoropyrrolidin-1-yl]-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
CID 59743461
(4-Methoxypiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
CID 59743505
[(3R)-3-hydroxypyrrolidin-1-yl]-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
CID 59743507
1-[3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 155796170
N-[4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide
CID 71655707
[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone
CID 54754672
[4-[[4-[4-(difluoromethoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-(3-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone
CID 54754919
[4-[[4-[4-(3-methylsulfonylpropoxy)indazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone
CID 54755028
[4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone
CID 54755029

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone?
The IUPAC name of [4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone (CID 54754917) is [4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone.
What is the SMILES notation for [4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone?
The canonical SMILES for [4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone is O=C(C1CCC(Nc2nccc(-n3ccc4c(OCC5CCS(=O)(=O)C5)cccc43)n2)CC1)N1CCn2cc(C(F)(F)F)nc2C1.
What is the InChIKey of [4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone?
The InChIKey is DOWGLQUBERXNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N7O4S/c32-31(33,34)26-16-39-13-14-40(17-28(39)37-26)29(42)21-4-6-22(7-5-21)36-30-35-11-8-27(38-30)41-12-9-23-24(41)2-1-3-25(23)45-18-20-10-15-46(43,44)19-20/h1-3,8-9,11-12,16,20-22H,4-7,10,13-15,17-19H2,(H,35,36,38).
What are the key properties of [4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone?
[4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone has a molecular weight of 657.72 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 54754917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).