(3S,5R)-1-[(6-methoxypyridazin-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol

C17H18F3N3O2 — CID 129481895

About (3S,5R)-1-[(6-methoxypyridazin-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol

(3S,5R)-1-[(6-methoxypyridazin-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol (PubChem CID 129481895) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is (3S,5R)-1-[(6-methoxypyridazin-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3S,5R)-1-[(6-methoxypyridazin-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
• PubChem CID: 129481895
• Molecular Formula: C17H18F3N3O2
• Molecular Weight: 353.34 g/mol
• Exact Mass: 353.14
• IUPAC Name: (3S,5R)-1-[(6-methoxypyridazin-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
• SMILES: COc1ccc(CN2C[C@@H](O)C[C@@H]2c2cccc(C(F)(F)F)c2)nn1
• InChI: InChI=1S/C17H18F3N3O2/c1-25-16-6-5-13(21-22-16)9-23-10-14(24)8-15(23)11-3-2-4-12(7-11)17(18,19)20/h2-7,14-15,24H,8-10H2,1H3/t14-,15+/m0/s1
• InChIKey: JYOKOLHHHGIVBF-LSDHHAIUSA-N
• XLogP: 2.81
• TPSA: 58.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.34
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-[(6-methoxypyridazin-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol?

The IUPAC name of (3S,5R)-1-[(6-methoxypyridazin-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol (CID 129481895) is (3S,5R)-1-[(6-methoxypyridazin-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol.

What is the SMILES notation for (3S,5R)-1-[(6-methoxypyridazin-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol?

The canonical SMILES for (3S,5R)-1-[(6-methoxypyridazin-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol is COc1ccc(CN2C[C@@H](O)C[C@@H]2c2cccc(C(F)(F)F)c2)nn1.

What is the InChIKey of (3S,5R)-1-[(6-methoxypyridazin-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol?

The InChIKey is JYOKOLHHHGIVBF-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c1-25-16-6-5-13(21-22-16)9-23-10-14(24)8-15(23)11-3-2-4-12(7-11)17(18,19)20/h2-7,14-15,24H,8-10H2,1H3/t14-,15+/m0/s1.

What are the key properties of (3S,5R)-1-[(6-methoxypyridazin-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol?

(3S,5R)-1-[(6-methoxypyridazin-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol has a molecular weight of 353.34 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-1-[(6-methoxypyridazin-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol is sourced from PubChem (CID 129481895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).