2-[4-[[4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]triazol-1-yl]methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole

C23H20F3N7O — CID 162767353

IUPAC2-[4-[[4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]triazol-1-yl]methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole
SMILESFc1cc(-c2nnc(C(F)F)o2)ccc1Cn1cc(-c2cccc(N3C[C@@H]4C[C@H]3CN4)c2)nn1
InChIInChI=1S/C23H20F3N7O/c24-19-7-14(22-29-30-23(34-22)21(25)26)4-5-15(19)10-32-12-20(28-31-32)13-2-1-3-17(6-13)33-11-16-8-18(33)9-27-16/h1-7,12,16,18,21,27H,8-11H2/t16-,18-/m0/s1
InChIKeyDNKAKMXLNFESJN-WMZOPIPTSA-N
MW467.46 g/mol
LogP3.67
Rot. Bonds6

About 2-[4-[[4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]triazol-1-yl]methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole

2-[4-[[4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]triazol-1-yl]methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole (PubChem CID 162767353) has the molecular formula C23H20F3N7O and a molecular weight of 467.46 g/mol. Its IUPAC name is 2-[4-[[4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]triazol-1-yl]methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[[4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]triazol-1-yl]methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole
PubChem CID162767353
Molecular FormulaC23H20F3N7O
Molecular Weight467.46 g/mol
Exact Mass467.17
IUPAC Name2-[4-[[4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]triazol-1-yl]methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole
SMILESFc1cc(-c2nnc(C(F)F)o2)ccc1Cn1cc(-c2cccc(N3C[C@@H]4C[C@H]3CN4)c2)nn1
InChIInChI=1S/C23H20F3N7O/c24-19-7-14(22-29-30-23(34-22)21(25)26)4-5-15(19)10-32-12-20(28-31-32)13-2-1-3-17(6-13)33-11-16-8-18(33)9-27-16/h1-7,12,16,18,21,27H,8-11H2/t16-,18-/m0/s1
InChIKeyDNKAKMXLNFESJN-WMZOPIPTSA-N
XLogP3.67
TPSA84.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]triazol-1-yl]methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]triazol-1-yl]methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[[4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]triazol-1-yl]methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole (CID 162767353) is 2-[4-[[4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]triazol-1-yl]methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-[[4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]triazol-1-yl]methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[[4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]triazol-1-yl]methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole is Fc1cc(-c2nnc(C(F)F)o2)ccc1Cn1cc(-c2cccc(N3C[C@@H]4C[C@H]3CN4)c2)nn1.
What is the InChIKey of 2-[4-[[4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]triazol-1-yl]methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole?
The InChIKey is DNKAKMXLNFESJN-WMZOPIPTSA-N. The full InChI is InChI=1S/C23H20F3N7O/c24-19-7-14(22-29-30-23(34-22)21(25)26)4-5-15(19)10-32-12-20(28-31-32)13-2-1-3-17(6-13)33-11-16-8-18(33)9-27-16/h1-7,12,16,18,21,27H,8-11H2/t16-,18-/m0/s1.
What are the key properties of 2-[4-[[4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]triazol-1-yl]methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole?
2-[4-[[4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]triazol-1-yl]methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole has a molecular weight of 467.46 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]triazol-1-yl]methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 162767353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).