[6-[5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxy-1-methylindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone

C35H29F4N7O4 — CID 155591474

IUPAC[6-[5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxy-1-methylindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone
SMILESCn1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)cc2ccc(Oc3cnc(-c4nc(-c5ccccc5F)no4)cn3)cc21
InChIInChI=1S/C35H29F4N7O4/c1-44-29-17-25(49-31-19-40-28(18-41-31)33-42-32(43-50-33)26-4-2-3-5-27(26)36)11-8-23(29)16-30(44)34(47)46-14-12-45(13-15-46)20-22-6-9-24(10-7-22)48-21-35(37,38)39/h2-11,16-19H,12-15,20-21H2,1H3
InChIKeyGGDOWJDFTZDLGB-UHFFFAOYSA-N
MW687.65 g/mol
LogP6.52
Rot. Bonds9

About [6-[5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxy-1-methylindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone

[6-[5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxy-1-methylindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 155591474) has the molecular formula C35H29F4N7O4 and a molecular weight of 687.65 g/mol. Its IUPAC name is [6-[5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxy-1-methylindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-[5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxy-1-methylindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone
PubChem CID155591474
Molecular FormulaC35H29F4N7O4
Molecular Weight687.65 g/mol
Exact Mass687.22
IUPAC Name[6-[5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxy-1-methylindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone
SMILESCn1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)cc2ccc(Oc3cnc(-c4nc(-c5ccccc5F)no4)cn3)cc21
InChIInChI=1S/C35H29F4N7O4/c1-44-29-17-25(49-31-19-40-28(18-41-31)33-42-32(43-50-33)26-4-2-3-5-27(26)36)11-8-23(29)16-30(44)34(47)46-14-12-45(13-15-46)20-22-6-9-24(10-7-22)48-21-35(37,38)39/h2-11,16-19H,12-15,20-21H2,1H3
InChIKeyGGDOWJDFTZDLGB-UHFFFAOYSA-N
XLogP6.52
TPSA111.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.65
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [6-[5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxy-1-methylindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxy-1-methylindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [6-[5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxy-1-methylindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone (CID 155591474) is [6-[5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxy-1-methylindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [6-[5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxy-1-methylindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [6-[5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxy-1-methylindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone is Cn1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)cc2ccc(Oc3cnc(-c4nc(-c5ccccc5F)no4)cn3)cc21.
What is the InChIKey of [6-[5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxy-1-methylindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is GGDOWJDFTZDLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F4N7O4/c1-44-29-17-25(49-31-19-40-28(18-41-31)33-42-32(43-50-33)26-4-2-3-5-27(26)36)11-8-23(29)16-30(44)34(47)46-14-12-45(13-15-46)20-22-6-9-24(10-7-22)48-21-35(37,38)39/h2-11,16-19H,12-15,20-21H2,1H3.
What are the key properties of [6-[5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxy-1-methylindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone?
[6-[5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxy-1-methylindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 687.65 g/mol, XLogP of 6.52, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxy-1-methylindol-2-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 155591474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).