methyl 2-[4-[1-methyl-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxyindole-2-carbonyl]piperazin-1-yl]acetate

C30H26F3N7O5 — CID 155591471

IUPACmethyl 2-[4-[1-methyl-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxyindole-2-carbonyl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(C(=O)c2cc3ccc(Oc4cnc(-c5nc(-c6ccc(C(F)(F)F)cc6)no5)cn4)cc3n2C)CC1
InChIInChI=1S/C30H26F3N7O5/c1-38-23-14-21(8-5-19(23)13-24(38)29(42)40-11-9-39(10-12-40)17-26(41)43-2)44-25-16-34-22(15-35-25)28-36-27(37-45-28)18-3-6-20(7-4-18)30(31,32)33/h3-8,13-16H,9-12,17H2,1-2H3
InChIKeyAFBAFSYOMSJCRH-UHFFFAOYSA-N
MW621.58 g/mol
LogP4.43
Rot. Bonds7

About methyl 2-[4-[1-methyl-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxyindole-2-carbonyl]piperazin-1-yl]acetate

methyl 2-[4-[1-methyl-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxyindole-2-carbonyl]piperazin-1-yl]acetate (PubChem CID 155591471) has the molecular formula C30H26F3N7O5 and a molecular weight of 621.58 g/mol. Its IUPAC name is methyl 2-[4-[1-methyl-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxyindole-2-carbonyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[1-methyl-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxyindole-2-carbonyl]piperazin-1-yl]acetate
PubChem CID155591471
Molecular FormulaC30H26F3N7O5
Molecular Weight621.58 g/mol
Exact Mass621.19
IUPAC Namemethyl 2-[4-[1-methyl-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxyindole-2-carbonyl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(C(=O)c2cc3ccc(Oc4cnc(-c5nc(-c6ccc(C(F)(F)F)cc6)no5)cn4)cc3n2C)CC1
InChIInChI=1S/C30H26F3N7O5/c1-38-23-14-21(8-5-19(23)13-24(38)29(42)40-11-9-39(10-12-40)17-26(41)43-2)44-25-16-34-22(15-35-25)28-36-27(37-45-28)18-3-6-20(7-4-18)30(31,32)33/h3-8,13-16H,9-12,17H2,1-2H3
InChIKeyAFBAFSYOMSJCRH-UHFFFAOYSA-N
XLogP4.43
TPSA128.71 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.58
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[4-[1-methyl-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxyindole-2-carbonyl]piperazin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[1-methyl-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxyindole-2-carbonyl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[1-methyl-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxyindole-2-carbonyl]piperazin-1-yl]acetate (CID 155591471) is methyl 2-[4-[1-methyl-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxyindole-2-carbonyl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[1-methyl-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxyindole-2-carbonyl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[1-methyl-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxyindole-2-carbonyl]piperazin-1-yl]acetate is COC(=O)CN1CCN(C(=O)c2cc3ccc(Oc4cnc(-c5nc(-c6ccc(C(F)(F)F)cc6)no5)cn4)cc3n2C)CC1.
What is the InChIKey of methyl 2-[4-[1-methyl-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxyindole-2-carbonyl]piperazin-1-yl]acetate?
The InChIKey is AFBAFSYOMSJCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N7O5/c1-38-23-14-21(8-5-19(23)13-24(38)29(42)40-11-9-39(10-12-40)17-26(41)43-2)44-25-16-34-22(15-35-25)28-36-27(37-45-28)18-3-6-20(7-4-18)30(31,32)33/h3-8,13-16H,9-12,17H2,1-2H3.
What are the key properties of methyl 2-[4-[1-methyl-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxyindole-2-carbonyl]piperazin-1-yl]acetate?
methyl 2-[4-[1-methyl-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxyindole-2-carbonyl]piperazin-1-yl]acetate has a molecular weight of 621.58 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[1-methyl-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxyindole-2-carbonyl]piperazin-1-yl]acetate is sourced from PubChem (CID 155591471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).