(1S,3S,5R)-N-[4-chloro-3-(5-cyanopyrazol-1-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide

C21H20ClN7O2 — CID 176677586

About (1S,3S,5R)-N-[4-chloro-3-(5-cyanopyrazol-1-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide

(1S,3S,5R)-N-[4-chloro-3-(5-cyanopyrazol-1-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 176677586) has the molecular formula C21H20ClN7O2 and a molecular weight of 437.89 g/mol. Its IUPAC name is (1S,3S,5R)-N-[4-chloro-3-(5-cyanopyrazol-1-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

• Compound Name: (1S,3S,5R)-N-[4-chloro-3-(5-cyanopyrazol-1-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
• PubChem CID: 176677586
• Molecular Formula: C21H20ClN7O2
• Molecular Weight: 437.89 g/mol
• Exact Mass: 437.14
• IUPAC Name: (1S,3S,5R)-N-[4-chloro-3-(5-cyanopyrazol-1-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
• SMILES: Cc1nnc([C@]23C[C@@H](C)C[C@H](C2)N3C(=O)Nc2ccc(Cl)c(-n3nccc3C#N)c2)o1
• InChI: InChI=1S/C21H20ClN7O2/c1-12-7-16-10-21(9-12,19-27-26-13(2)31-19)28(16)20(30)25-14-3-4-17(22)18(8-14)29-15(11-23)5-6-24-29/h3-6,8,12,16H,7,9-10H2,1-2H3,(H,25,30)/t12-,16+,21-/m0/s1
• InChIKey: FEQVQXIEUDQFBF-LSWYUMSHSA-N
• XLogP: 4.02
• TPSA: 112.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.89
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R)-N-[4-chloro-3-(5-cyanopyrazol-1-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?

The IUPAC name of (1S,3S,5R)-N-[4-chloro-3-(5-cyanopyrazol-1-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide (CID 176677586) is (1S,3S,5R)-N-[4-chloro-3-(5-cyanopyrazol-1-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide.

What is the SMILES notation for (1S,3S,5R)-N-[4-chloro-3-(5-cyanopyrazol-1-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?

The canonical SMILES for (1S,3S,5R)-N-[4-chloro-3-(5-cyanopyrazol-1-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide is Cc1nnc([C@]23C[C@@H](C)C[C@H](C2)N3C(=O)Nc2ccc(Cl)c(-n3nccc3C#N)c2)o1.

What is the InChIKey of (1S,3S,5R)-N-[4-chloro-3-(5-cyanopyrazol-1-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?

The InChIKey is FEQVQXIEUDQFBF-LSWYUMSHSA-N. The full InChI is InChI=1S/C21H20ClN7O2/c1-12-7-16-10-21(9-12,19-27-26-13(2)31-19)28(16)20(30)25-14-3-4-17(22)18(8-14)29-15(11-23)5-6-24-29/h3-6,8,12,16H,7,9-10H2,1-2H3,(H,25,30)/t12-,16+,21-/m0/s1.

What are the key properties of (1S,3S,5R)-N-[4-chloro-3-(5-cyanopyrazol-1-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?

(1S,3S,5R)-N-[4-chloro-3-(5-cyanopyrazol-1-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 437.89 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,5R)-N-[4-chloro-3-(5-cyanopyrazol-1-yl)phenyl]-3-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-6-azabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 176677586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).