2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-5-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole

C29H27FN6O — CID 56969446

IUPAC2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-5-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole
SMILESCc1cc(-c2n[nH]c3ccc(-c4nnc(C5CCC6CCC5N6Cc5ccccc5F)o4)cc23)ccn1
InChIInChI=1S/C29H27FN6O/c1-17-14-18(12-13-31-17)27-23-15-19(6-10-25(23)32-33-27)28-34-35-29(37-28)22-9-7-21-8-11-26(22)36(21)16-20-4-2-3-5-24(20)30/h2-6,10,12-15,21-22,26H,7-9,11,16H2,1H3,(H,32,33)
InChIKeyZYNXFHASTWGTOQ-UHFFFAOYSA-N
MW494.57 g/mol
LogP6.03
Rot. Bonds5

About 2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-5-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole

2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-5-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole (PubChem CID 56969446) has the molecular formula C29H27FN6O and a molecular weight of 494.57 g/mol. Its IUPAC name is 2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-5-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-5-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole
PubChem CID56969446
Molecular FormulaC29H27FN6O
Molecular Weight494.57 g/mol
Exact Mass494.22
IUPAC Name2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-5-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole
SMILESCc1cc(-c2n[nH]c3ccc(-c4nnc(C5CCC6CCC5N6Cc5ccccc5F)o4)cc23)ccn1
InChIInChI=1S/C29H27FN6O/c1-17-14-18(12-13-31-17)27-23-15-19(6-10-25(23)32-33-27)28-34-35-29(37-28)22-9-7-21-8-11-26(22)36(21)16-20-4-2-3-5-24(20)30/h2-6,10,12-15,21-22,26H,7-9,11,16H2,1H3,(H,32,33)
InChIKeyZYNXFHASTWGTOQ-UHFFFAOYSA-N
XLogP6.03
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.57
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-5-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-5-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-5-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole (CID 56969446) is 2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-5-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-5-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-5-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole is Cc1cc(-c2n[nH]c3ccc(-c4nnc(C5CCC6CCC5N6Cc5ccccc5F)o4)cc23)ccn1.
What is the InChIKey of 2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-5-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole?
The InChIKey is ZYNXFHASTWGTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O/c1-17-14-18(12-13-31-17)27-23-15-19(6-10-25(23)32-33-27)28-34-35-29(37-28)22-9-7-21-8-11-26(22)36(21)16-20-4-2-3-5-24(20)30/h2-6,10,12-15,21-22,26H,7-9,11,16H2,1H3,(H,32,33).
What are the key properties of 2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-5-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole?
2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-5-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole has a molecular weight of 494.57 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-2-yl]-5-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 56969446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).