[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

C30H34F3N7O4S — CID 54754672

IUPAC[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
SMILESCS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(NC2CCC(C(=O)N3CCn4cc(C(F)(F)F)nc4C3)CC2)n1
InChIInChI=1S/C30H34F3N7O4S/c1-45(42,43)17-3-16-44-24-5-2-4-23-22(24)11-13-40(23)26-10-12-34-29(37-26)35-21-8-6-20(7-9-21)28(41)39-15-14-38-18-25(30(31,32)33)36-27(38)19-39/h2,4-5,10-13,18,20-21H,3,6-9,14-17,19H2,1H3,(H,34,35,37)
InChIKeyKELHOMQNBOUUCW-UHFFFAOYSA-N
MW645.71 g/mol
LogP4.46
Rot. Bonds9

About [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

[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 (PubChem CID 54754672) has the molecular formula C30H34F3N7O4S and a molecular weight of 645.71 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID54754672
Molecular FormulaC30H34F3N7O4S
Molecular Weight645.71 g/mol
Exact Mass645.23
IUPAC Name[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
SMILESCS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(NC2CCC(C(=O)N3CCn4cc(C(F)(F)F)nc4C3)CC2)n1
InChIInChI=1S/C30H34F3N7O4S/c1-45(42,43)17-3-16-44-24-5-2-4-23-22(24)11-13-40(23)26-10-12-34-29(37-26)35-21-8-6-20(7-9-21)28(41)39-15-14-38-18-25(30(31,32)33)36-27(38)19-39/h2,4-5,10-13,18,20-21H,3,6-9,14-17,19H2,1H3,(H,34,35,37)
InChIKeyKELHOMQNBOUUCW-UHFFFAOYSA-N
XLogP4.46
TPSA124.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.71
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [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 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-(3-methylsulfonylpropoxy)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-(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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(NC2CCC(C(=O)N3CCn4cc(C(F)(F)F)nc4C3)CC2)n1.
What is the InChIKey of [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?
The InChIKey is KELHOMQNBOUUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N7O4S/c1-45(42,43)17-3-16-44-24-5-2-4-23-22(24)11-13-40(23)26-10-12-34-29(37-26)35-21-8-6-20(7-9-21)28(41)39-15-14-38-18-25(30(31,32)33)36-27(38)19-39/h2,4-5,10-13,18,20-21H,3,6-9,14-17,19H2,1H3,(H,34,35,37).
What are the key properties of [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?
[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 has a molecular weight of 645.71 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 54754672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).