2-[6,6-bis(3-fluorophenyl)-1,7-dihydroindazol-3-yl]-1,3-oxazole;6,6-bis(3-fluorophenyl)-3-thiophen-3-yl-1,7-dihydroindazole

C45H31F4N5OS — CID 157353636

IUPAC2-[6,6-bis(3-fluorophenyl)-1,7-dihydroindazol-3-yl]-1,3-oxazole;6,6-bis(3-fluorophenyl)-3-thiophen-3-yl-1,7-dihydroindazole
SMILESFc1cccc(C2(c3cccc(F)c3)C=Cc3c(-c4ccsc4)n[nH]c3C2)c1.Fc1cccc(C2(c3cccc(F)c3)C=Cc3c(-c4ncco4)n[nH]c3C2)c1
InChIInChI=1S/C23H16F2N2S.C22H15F2N3O/c24-18-5-1-3-16(11-18)23(17-4-2-6-19(25)12-17)9-7-20-21(13-23)26-27-22(20)15-8-10-28-14-15;23-16-5-1-3-14(11-16)22(15-4-2-6-17(24)12-15)8-7-18-19(13-22)26-27-20(18)21-25-9-10-28-21/h1-12,14H,13H2,(H,26,27);1-12H,13H2,(H,26,27)
InChIKeyBHVACCUFXPUDMG-UHFFFAOYSA-N
MW765.84 g/mol
LogP10.87
Rot. Bonds6

About 2-[6,6-bis(3-fluorophenyl)-1,7-dihydroindazol-3-yl]-1,3-oxazole;6,6-bis(3-fluorophenyl)-3-thiophen-3-yl-1,7-dihydroindazole

2-[6,6-bis(3-fluorophenyl)-1,7-dihydroindazol-3-yl]-1,3-oxazole;6,6-bis(3-fluorophenyl)-3-thiophen-3-yl-1,7-dihydroindazole (PubChem CID 157353636) has the molecular formula C45H31F4N5OS and a molecular weight of 765.84 g/mol. Its IUPAC name is 2-[6,6-bis(3-fluorophenyl)-1,7-dihydroindazol-3-yl]-1,3-oxazole;6,6-bis(3-fluorophenyl)-3-thiophen-3-yl-1,7-dihydroindazole.

Molecular Properties

Compound Name2-[6,6-bis(3-fluorophenyl)-1,7-dihydroindazol-3-yl]-1,3-oxazole;6,6-bis(3-fluorophenyl)-3-thiophen-3-yl-1,7-dihydroindazole
PubChem CID157353636
Molecular FormulaC45H31F4N5OS
Molecular Weight765.84 g/mol
Exact Mass765.22
IUPAC Name2-[6,6-bis(3-fluorophenyl)-1,7-dihydroindazol-3-yl]-1,3-oxazole;6,6-bis(3-fluorophenyl)-3-thiophen-3-yl-1,7-dihydroindazole
SMILESFc1cccc(C2(c3cccc(F)c3)C=Cc3c(-c4ccsc4)n[nH]c3C2)c1.Fc1cccc(C2(c3cccc(F)c3)C=Cc3c(-c4ncco4)n[nH]c3C2)c1
InChIInChI=1S/C23H16F2N2S.C22H15F2N3O/c24-18-5-1-3-16(11-18)23(17-4-2-6-19(25)12-17)9-7-20-21(13-23)26-27-22(20)15-8-10-28-14-15;23-16-5-1-3-14(11-16)22(15-4-2-6-17(24)12-15)8-7-18-19(13-22)26-27-20(18)21-25-9-10-28-21/h1-12,14H,13H2,(H,26,27);1-12H,13H2,(H,26,27)
InChIKeyBHVACCUFXPUDMG-UHFFFAOYSA-N
XLogP10.87
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.84
LogP ≤ 510.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[6,6-bis(3-fluorophenyl)-1,7-dihydroindazol-3-yl]-1,3-oxazole;6,6-bis(3-fluorophenyl)-3-thiophen-3-yl-1,7-dihydroindazole with MolForge

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Related Compounds

2-[6-(3-Fluorophenyl)-6-phenyl-1,7-dihydroindazol-3-yl]-1,3-oxazole
CID 21928646
2-[6,6-Bis(3-fluorophenyl)-1,7-dihydroindazol-3-yl]-1,3-oxazole
CID 21928854
2-[6,6-Bis(4-fluorophenyl)-1,7-dihydroindazol-3-yl]-1,3-oxazole
CID 21929041
2-[6-(3,4-Difluorophenyl)-6-phenyl-1,7-dihydroindazol-3-yl]-1,3-oxazole
CID 21929197
2-[6-(4-Fluorophenyl)-6-phenyl-1,7-dihydroindazol-3-yl]-1,3-oxazole
CID 21929810
2-(6-Phenyl-6-thiophen-3-yl-1,7-dihydroindazol-3-yl)-1,3-oxazole
CID 21928818
2-[6-Phenyl-6-(1,3-thiazol-4-yl)-1,7-dihydroindazol-3-yl]-1,3-oxazole
CID 21928836
5-[6,6-Di(thiophen-3-yl)-1,7-dihydroindazol-3-yl]-1,3-oxazole
CID 21928882
5-(6,6-Dithiophen-2-yl-1,7-dihydroindazol-3-yl)-1,3-oxazole
CID 21929010
2-(6-Phenyl-6-thiophen-2-yl-1,7-dihydroindazol-3-yl)-1,3-oxazole
CID 21929183
2-(6,6-Dithiophen-2-yl-1,7-dihydroindazol-3-yl)-1,3-oxazole
CID 21929521
2-[6,6-Di(thiophen-3-yl)-1,7-dihydroindazol-3-yl]-1,3-oxazole
CID 21929577

Frequently Asked Questions

What is the IUPAC name of 2-[6,6-bis(3-fluorophenyl)-1,7-dihydroindazol-3-yl]-1,3-oxazole;6,6-bis(3-fluorophenyl)-3-thiophen-3-yl-1,7-dihydroindazole?
The IUPAC name of 2-[6,6-bis(3-fluorophenyl)-1,7-dihydroindazol-3-yl]-1,3-oxazole;6,6-bis(3-fluorophenyl)-3-thiophen-3-yl-1,7-dihydroindazole (CID 157353636) is 2-[6,6-bis(3-fluorophenyl)-1,7-dihydroindazol-3-yl]-1,3-oxazole;6,6-bis(3-fluorophenyl)-3-thiophen-3-yl-1,7-dihydroindazole.
What is the SMILES notation for 2-[6,6-bis(3-fluorophenyl)-1,7-dihydroindazol-3-yl]-1,3-oxazole;6,6-bis(3-fluorophenyl)-3-thiophen-3-yl-1,7-dihydroindazole?
The canonical SMILES for 2-[6,6-bis(3-fluorophenyl)-1,7-dihydroindazol-3-yl]-1,3-oxazole;6,6-bis(3-fluorophenyl)-3-thiophen-3-yl-1,7-dihydroindazole is Fc1cccc(C2(c3cccc(F)c3)C=Cc3c(-c4ccsc4)n[nH]c3C2)c1.Fc1cccc(C2(c3cccc(F)c3)C=Cc3c(-c4ncco4)n[nH]c3C2)c1.
What is the InChIKey of 2-[6,6-bis(3-fluorophenyl)-1,7-dihydroindazol-3-yl]-1,3-oxazole;6,6-bis(3-fluorophenyl)-3-thiophen-3-yl-1,7-dihydroindazole?
The InChIKey is BHVACCUFXPUDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N2S.C22H15F2N3O/c24-18-5-1-3-16(11-18)23(17-4-2-6-19(25)12-17)9-7-20-21(13-23)26-27-22(20)15-8-10-28-14-15;23-16-5-1-3-14(11-16)22(15-4-2-6-17(24)12-15)8-7-18-19(13-22)26-27-20(18)21-25-9-10-28-21/h1-12,14H,13H2,(H,26,27);1-12H,13H2,(H,26,27).
What are the key properties of 2-[6,6-bis(3-fluorophenyl)-1,7-dihydroindazol-3-yl]-1,3-oxazole;6,6-bis(3-fluorophenyl)-3-thiophen-3-yl-1,7-dihydroindazole?
2-[6,6-bis(3-fluorophenyl)-1,7-dihydroindazol-3-yl]-1,3-oxazole;6,6-bis(3-fluorophenyl)-3-thiophen-3-yl-1,7-dihydroindazole has a molecular weight of 765.84 g/mol, XLogP of 10.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,6-bis(3-fluorophenyl)-1,7-dihydroindazol-3-yl]-1,3-oxazole;6,6-bis(3-fluorophenyl)-3-thiophen-3-yl-1,7-dihydroindazole is sourced from PubChem (CID 157353636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).