[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

C30H33F3N8O4S — CID 54755029

IUPAC[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
SMILESO=C(C1CCC(Nc2nccc(-n3ncc4c(OCC5CCS(=O)(=O)C5)cccc43)n2)CC1)N1CCn2cc(C(F)(F)F)nc2C1
InChIInChI=1S/C30H33F3N8O4S/c31-30(32,33)25-15-39-11-12-40(16-27(39)37-25)28(42)20-4-6-21(7-5-20)36-29-34-10-8-26(38-29)41-23-2-1-3-24(22(23)14-35-41)45-17-19-9-13-46(43,44)18-19/h1-3,8,10,14-15,19-21H,4-7,9,11-13,16-18H2,(H,34,36,38)
InChIKeySVXYGTHPJBBLLB-UHFFFAOYSA-N
MW658.71 g/mol
LogP3.86
Rot. Bonds7

About [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

[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 (PubChem CID 54755029) has the molecular formula C30H33F3N8O4S and a molecular weight of 658.71 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID54755029
Molecular FormulaC30H33F3N8O4S
Molecular Weight658.71 g/mol
Exact Mass658.23
IUPAC Name[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
SMILESO=C(C1CCC(Nc2nccc(-n3ncc4c(OCC5CCS(=O)(=O)C5)cccc43)n2)CC1)N1CCn2cc(C(F)(F)F)nc2C1
InChIInChI=1S/C30H33F3N8O4S/c31-30(32,33)25-15-39-11-12-40(16-27(39)37-25)28(42)20-4-6-21(7-5-20)36-29-34-10-8-26(38-29)41-23-2-1-3-24(22(23)14-35-41)45-17-19-9-13-46(43,44)18-19/h1-3,8,10,14-15,19-21H,4-7,9,11-13,16-18H2,(H,34,36,38)
InChIKeySVXYGTHPJBBLLB-UHFFFAOYSA-N
XLogP3.86
TPSA137.13 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.71
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(C1CCC(Nc2nccc(-n3ncc4c(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]indazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone?
The InChIKey is SVXYGTHPJBBLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N8O4S/c31-30(32,33)25-15-39-11-12-40(16-27(39)37-25)28(42)20-4-6-21(7-5-20)36-29-34-10-8-26(38-29)41-23-2-1-3-24(22(23)14-35-41)45-17-19-9-13-46(43,44)18-19/h1-3,8,10,14-15,19-21H,4-7,9,11-13,16-18H2,(H,34,36,38).
What are the key properties of [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?
[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 has a molecular weight of 658.71 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 54755029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).