(1S,4S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

C21H20F2N6O2 — CID 171513979

About (1S,4S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

(1S,4S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 171513979) has the molecular formula C21H20F2N6O2 and a molecular weight of 426.43 g/mol. Its IUPAC name is (1S,4S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

• Compound Name: (1S,4S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
• PubChem CID: 171513979
• Molecular Formula: C21H20F2N6O2
• Molecular Weight: 426.43 g/mol
• Exact Mass: 426.16
• IUPAC Name: (1S,4S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
• SMILES: O=C(N(Cc1ccc(-c2nnc(C(F)F)o2)cn1)c1ccccc1)N1C[C@@H]2C[C@H]1CN2
• InChI: InChI=1S/C21H20F2N6O2/c22-18(23)20-27-26-19(31-20)13-6-7-14(24-9-13)11-28(16-4-2-1-3-5-16)21(30)29-12-15-8-17(29)10-25-15/h1-7,9,15,17-18,25H,8,10-12H2/t15-,17-/m0/s1
• InChIKey: FYRKTXKIVOJXRI-RDJZCZTQSA-N
• XLogP: 3.24
• TPSA: 87.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.43
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?

The IUPAC name of (1S,4S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (CID 171513979) is (1S,4S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.

What is the SMILES notation for (1S,4S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?

The canonical SMILES for (1S,4S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is O=C(N(Cc1ccc(-c2nnc(C(F)F)o2)cn1)c1ccccc1)N1C[C@@H]2C[C@H]1CN2.

What is the InChIKey of (1S,4S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?

The InChIKey is FYRKTXKIVOJXRI-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H20F2N6O2/c22-18(23)20-27-26-19(31-20)13-6-7-14(24-9-13)11-28(16-4-2-1-3-5-16)21(30)29-12-15-8-17(29)10-25-15/h1-7,9,15,17-18,25H,8,10-12H2/t15-,17-/m0/s1.

What are the key properties of (1S,4S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?

(1S,4S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 426.43 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 171513979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).