(3aR)-5-[2-amino-3-(2-fluorophenoxy)propanoyl]-2-(2,2-difluoroethyl)-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one

C23H24F3N5O3 — CID 175155046

About (3aR)-5-[2-amino-3-(2-fluorophenoxy)propanoyl]-2-(2,2-difluoroethyl)-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one

(3aR)-5-[2-amino-3-(2-fluorophenoxy)propanoyl]-2-(2,2-difluoroethyl)-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one (PubChem CID 175155046) has the molecular formula C23H24F3N5O3 and a molecular weight of 475.47 g/mol. Its IUPAC name is (3aR)-5-[2-amino-3-(2-fluorophenoxy)propanoyl]-2-(2,2-difluoroethyl)-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one.

Molecular Properties

• Compound Name: (3aR)-5-[2-amino-3-(2-fluorophenoxy)propanoyl]-2-(2,2-difluoroethyl)-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one
• PubChem CID: 175155046
• Molecular Formula: C23H24F3N5O3
• Molecular Weight: 475.47 g/mol
• Exact Mass: 475.18
• IUPAC Name: (3aR)-5-[2-amino-3-(2-fluorophenoxy)propanoyl]-2-(2,2-difluoroethyl)-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one
• SMILES: NC(COc1ccccc1F)C(=O)N1CCC2=NN(CC(F)F)C(=O)[C@]2(Cc2ccccn2)C1
• InChI: InChI=1S/C23H24F3N5O3/c24-16-6-1-2-7-18(16)34-13-17(27)21(32)30-10-8-19-23(14-30,11-15-5-3-4-9-28-15)22(33)31(29-19)12-20(25)26/h1-7,9,17,20H,8,10-14,27H2/t17?,23-/m1/s1
• InChIKey: PSALVBXWZJCOLB-IRCUZVAFSA-N
• XLogP: 1.85
• TPSA: 101.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.47
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3aR)-5-[2-amino-3-(2-fluorophenoxy)propanoyl]-2-(2,2-difluoroethyl)-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one?

The IUPAC name of (3aR)-5-[2-amino-3-(2-fluorophenoxy)propanoyl]-2-(2,2-difluoroethyl)-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one (CID 175155046) is (3aR)-5-[2-amino-3-(2-fluorophenoxy)propanoyl]-2-(2,2-difluoroethyl)-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one.

What is the SMILES notation for (3aR)-5-[2-amino-3-(2-fluorophenoxy)propanoyl]-2-(2,2-difluoroethyl)-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one?

The canonical SMILES for (3aR)-5-[2-amino-3-(2-fluorophenoxy)propanoyl]-2-(2,2-difluoroethyl)-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one is NC(COc1ccccc1F)C(=O)N1CCC2=NN(CC(F)F)C(=O)[C@]2(Cc2ccccn2)C1.

What is the InChIKey of (3aR)-5-[2-amino-3-(2-fluorophenoxy)propanoyl]-2-(2,2-difluoroethyl)-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one?

The InChIKey is PSALVBXWZJCOLB-IRCUZVAFSA-N. The full InChI is InChI=1S/C23H24F3N5O3/c24-16-6-1-2-7-18(16)34-13-17(27)21(32)30-10-8-19-23(14-30,11-15-5-3-4-9-28-15)22(33)31(29-19)12-20(25)26/h1-7,9,17,20H,8,10-14,27H2/t17?,23-/m1/s1.

What are the key properties of (3aR)-5-[2-amino-3-(2-fluorophenoxy)propanoyl]-2-(2,2-difluoroethyl)-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one?

(3aR)-5-[2-amino-3-(2-fluorophenoxy)propanoyl]-2-(2,2-difluoroethyl)-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one has a molecular weight of 475.47 g/mol, XLogP of 1.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR)-5-[2-amino-3-(2-fluorophenoxy)propanoyl]-2-(2,2-difluoroethyl)-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one is sourced from PubChem (CID 175155046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).