5-[[(2R,4R,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid

C25H33FN4O3 — CID 162808690

About 5-[[(2R,4R,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid

5-[[(2R,4R,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 162808690) has the molecular formula C25H33FN4O3 and a molecular weight of 456.56 g/mol. Its IUPAC name is 5-[[(2R,4R,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[(2R,4R,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid
• PubChem CID: 162808690
• Molecular Formula: C25H33FN4O3
• Molecular Weight: 456.56 g/mol
• Exact Mass: 456.25
• IUPAC Name: 5-[[(2R,4R,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid
• SMILES: Cn1nc(-c2ccc(F)cc2)cc1[C@H]1CN2CC[C@@H]1C[C@@H]2CNC(=O)CC(C)(C)CC(=O)O
• InChI: InChI=1S/C25H33FN4O3/c1-25(2,13-24(32)33)12-23(31)27-14-19-10-17-8-9-30(19)15-20(17)22-11-21(28-29(22)3)16-4-6-18(26)7-5-16/h4-7,11,17,19-20H,8-10,12-15H2,1-3H3,(H,27,31)(H,32,33)/t17-,19-,20+/m1/s1
• InChIKey: SATBGYKKMBWKLF-RLLQIKCJSA-N
• XLogP: 3.41
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.56
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,4R,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid?

The IUPAC name of 5-[[(2R,4R,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid (CID 162808690) is 5-[[(2R,4R,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[[(2R,4R,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid?

The canonical SMILES for 5-[[(2R,4R,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid is Cn1nc(-c2ccc(F)cc2)cc1[C@H]1CN2CC[C@@H]1C[C@@H]2CNC(=O)CC(C)(C)CC(=O)O.

What is the InChIKey of 5-[[(2R,4R,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid?

The InChIKey is SATBGYKKMBWKLF-RLLQIKCJSA-N. The full InChI is InChI=1S/C25H33FN4O3/c1-25(2,13-24(32)33)12-23(31)27-14-19-10-17-8-9-30(19)15-20(17)22-11-21(28-29(22)3)16-4-6-18(26)7-5-16/h4-7,11,17,19-20H,8-10,12-15H2,1-3H3,(H,27,31)(H,32,33)/t17-,19-,20+/m1/s1.

What are the key properties of 5-[[(2R,4R,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid?

5-[[(2R,4R,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 456.56 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2R,4R,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 162808690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).