5-[1-[[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]indazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

C30H29F3N6O3 — CID 141467463

IUPAC5-[1-[[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]indazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCN1CCN(CCOc2cccc(Cn3nc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)c4ccccc43)c2)CC1
InChIInChI=1S/C30H29F3N6O3/c1-37-13-15-38(16-14-37)17-18-40-24-6-4-5-21(19-24)20-39-26-8-3-2-7-25(26)27(35-39)29-34-28(36-42-29)22-9-11-23(12-10-22)41-30(31,32)33/h2-12,19H,13-18,20H2,1H3
InChIKeyNCKRQGCGOZWRCE-UHFFFAOYSA-N
MW578.60 g/mol
LogP5.33
Rot. Bonds9

About 5-[1-[[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]indazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

5-[1-[[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]indazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 141467463) has the molecular formula C30H29F3N6O3 and a molecular weight of 578.60 g/mol. Its IUPAC name is 5-[1-[[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]indazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]indazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
PubChem CID141467463
Molecular FormulaC30H29F3N6O3
Molecular Weight578.60 g/mol
Exact Mass578.23
IUPAC Name5-[1-[[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]indazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCN1CCN(CCOc2cccc(Cn3nc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)c4ccccc43)c2)CC1
InChIInChI=1S/C30H29F3N6O3/c1-37-13-15-38(16-14-37)17-18-40-24-6-4-5-21(19-24)20-39-26-8-3-2-7-25(26)27(35-39)29-34-28(36-42-29)22-9-11-23(12-10-22)41-30(31,32)33/h2-12,19H,13-18,20H2,1H3
InChIKeyNCKRQGCGOZWRCE-UHFFFAOYSA-N
XLogP5.33
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.60
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]indazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]indazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (CID 141467463) is 5-[1-[[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]indazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]indazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]indazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is CN1CCN(CCOc2cccc(Cn3nc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)c4ccccc43)c2)CC1.
What is the InChIKey of 5-[1-[[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]indazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is NCKRQGCGOZWRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O3/c1-37-13-15-38(16-14-37)17-18-40-24-6-4-5-21(19-24)20-39-26-8-3-2-7-25(26)27(35-39)29-34-28(36-42-29)22-9-11-23(12-10-22)41-30(31,32)33/h2-12,19H,13-18,20H2,1H3.
What are the key properties of 5-[1-[[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]indazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
5-[1-[[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]indazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 578.60 g/mol, XLogP of 5.33, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]indazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 141467463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).