7-[1-[5-[1-[8-tert-butyl-2-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridin-6-yl]-2-methylpropan-2-yl]-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-8-yl]-2-methylpropan-2-yl]-2-pyridin-3-yl-1,3-benzoxazole

C52H49F3N6O3 — CID 139382904

IUPAC7-[1-[5-[1-[8-tert-butyl-2-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridin-6-yl]-2-methylpropan-2-yl]-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-8-yl]-2-methylpropan-2-yl]-2-pyridin-3-yl-1,3-benzoxazole
SMILESCOc1ccc(-c2cn3c(C(C)(C)Cc4cc(C(C)(C)C)c5nc(-c6ccc(OC(F)(F)F)cc6)cn5c4)ccc(CC(C)(C)c4cccc5nc(-c6cccnc6)oc45)c3n2)cc1
InChIInChI=1S/C52H49F3N6O3/c1-49(2,3)40-25-32(29-60-30-42(58-47(40)60)33-16-21-38(22-17-33)64-52(53,54)55)26-51(6,7)44-23-18-35(46-57-43(31-61(44)46)34-14-19-37(62-8)20-15-34)27-50(4,5)39-12-9-13-41-45(39)63-48(59-41)36-11-10-24-56-28-36/h9-25,28-31H,26-27H2,1-8H3
InChIKeyGOJQOTKTPREQOL-UHFFFAOYSA-N
MW863.00 g/mol
LogP12.76
Rot. Bonds11

About 7-[1-[5-[1-[8-tert-butyl-2-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridin-6-yl]-2-methylpropan-2-yl]-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-8-yl]-2-methylpropan-2-yl]-2-pyridin-3-yl-1,3-benzoxazole

7-[1-[5-[1-[8-tert-butyl-2-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridin-6-yl]-2-methylpropan-2-yl]-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-8-yl]-2-methylpropan-2-yl]-2-pyridin-3-yl-1,3-benzoxazole (PubChem CID 139382904) has the molecular formula C52H49F3N6O3 and a molecular weight of 863.00 g/mol. Its IUPAC name is 7-[1-[5-[1-[8-tert-butyl-2-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridin-6-yl]-2-methylpropan-2-yl]-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-8-yl]-2-methylpropan-2-yl]-2-pyridin-3-yl-1,3-benzoxazole.

Molecular Properties

Compound Name7-[1-[5-[1-[8-tert-butyl-2-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridin-6-yl]-2-methylpropan-2-yl]-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-8-yl]-2-methylpropan-2-yl]-2-pyridin-3-yl-1,3-benzoxazole
PubChem CID139382904
Molecular FormulaC52H49F3N6O3
Molecular Weight863.00 g/mol
Exact Mass862.38
IUPAC Name7-[1-[5-[1-[8-tert-butyl-2-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridin-6-yl]-2-methylpropan-2-yl]-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-8-yl]-2-methylpropan-2-yl]-2-pyridin-3-yl-1,3-benzoxazole
SMILESCOc1ccc(-c2cn3c(C(C)(C)Cc4cc(C(C)(C)C)c5nc(-c6ccc(OC(F)(F)F)cc6)cn5c4)ccc(CC(C)(C)c4cccc5nc(-c6cccnc6)oc45)c3n2)cc1
InChIInChI=1S/C52H49F3N6O3/c1-49(2,3)40-25-32(29-60-30-42(58-47(40)60)33-16-21-38(22-17-33)64-52(53,54)55)26-51(6,7)44-23-18-35(46-57-43(31-61(44)46)34-14-19-37(62-8)20-15-34)27-50(4,5)39-12-9-13-41-45(39)63-48(59-41)36-11-10-24-56-28-36/h9-25,28-31H,26-27H2,1-8H3
InChIKeyGOJQOTKTPREQOL-UHFFFAOYSA-N
XLogP12.76
TPSA91.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.00
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-[1-[5-[1-[8-tert-butyl-2-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridin-6-yl]-2-methylpropan-2-yl]-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-8-yl]-2-methylpropan-2-yl]-2-pyridin-3-yl-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[5-[1-[8-tert-butyl-2-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridin-6-yl]-2-methylpropan-2-yl]-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-8-yl]-2-methylpropan-2-yl]-2-pyridin-3-yl-1,3-benzoxazole?
The IUPAC name of 7-[1-[5-[1-[8-tert-butyl-2-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridin-6-yl]-2-methylpropan-2-yl]-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-8-yl]-2-methylpropan-2-yl]-2-pyridin-3-yl-1,3-benzoxazole (CID 139382904) is 7-[1-[5-[1-[8-tert-butyl-2-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridin-6-yl]-2-methylpropan-2-yl]-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-8-yl]-2-methylpropan-2-yl]-2-pyridin-3-yl-1,3-benzoxazole.
What is the SMILES notation for 7-[1-[5-[1-[8-tert-butyl-2-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridin-6-yl]-2-methylpropan-2-yl]-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-8-yl]-2-methylpropan-2-yl]-2-pyridin-3-yl-1,3-benzoxazole?
The canonical SMILES for 7-[1-[5-[1-[8-tert-butyl-2-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridin-6-yl]-2-methylpropan-2-yl]-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-8-yl]-2-methylpropan-2-yl]-2-pyridin-3-yl-1,3-benzoxazole is COc1ccc(-c2cn3c(C(C)(C)Cc4cc(C(C)(C)C)c5nc(-c6ccc(OC(F)(F)F)cc6)cn5c4)ccc(CC(C)(C)c4cccc5nc(-c6cccnc6)oc45)c3n2)cc1.
What is the InChIKey of 7-[1-[5-[1-[8-tert-butyl-2-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridin-6-yl]-2-methylpropan-2-yl]-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-8-yl]-2-methylpropan-2-yl]-2-pyridin-3-yl-1,3-benzoxazole?
The InChIKey is GOJQOTKTPREQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H49F3N6O3/c1-49(2,3)40-25-32(29-60-30-42(58-47(40)60)33-16-21-38(22-17-33)64-52(53,54)55)26-51(6,7)44-23-18-35(46-57-43(31-61(44)46)34-14-19-37(62-8)20-15-34)27-50(4,5)39-12-9-13-41-45(39)63-48(59-41)36-11-10-24-56-28-36/h9-25,28-31H,26-27H2,1-8H3.
What are the key properties of 7-[1-[5-[1-[8-tert-butyl-2-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridin-6-yl]-2-methylpropan-2-yl]-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-8-yl]-2-methylpropan-2-yl]-2-pyridin-3-yl-1,3-benzoxazole?
7-[1-[5-[1-[8-tert-butyl-2-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridin-6-yl]-2-methylpropan-2-yl]-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-8-yl]-2-methylpropan-2-yl]-2-pyridin-3-yl-1,3-benzoxazole has a molecular weight of 863.00 g/mol, XLogP of 12.76, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[5-[1-[8-tert-butyl-2-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridin-6-yl]-2-methylpropan-2-yl]-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-8-yl]-2-methylpropan-2-yl]-2-pyridin-3-yl-1,3-benzoxazole is sourced from PubChem (CID 139382904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).