2-[2-[(2R)-2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one

C21H21FN4O3 — CID 125004789

About 2-[2-[(2R)-2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one

2-[2-[(2R)-2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one (PubChem CID 125004789) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 2-[2-[(2R)-2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one.

Molecular Properties

• Compound Name: 2-[2-[(2R)-2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one
• PubChem CID: 125004789
• Molecular Formula: C21H21FN4O3
• Molecular Weight: 396.42 g/mol
• Exact Mass: 396.16
• IUPAC Name: 2-[2-[(2R)-2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one
• SMILES: Cc1ccc(=O)n(CC(=O)N2CCC[C@@H]2c2ncc(Cc3cccc(F)c3)o2)n1
• InChI: InChI=1S/C21H21FN4O3/c1-14-7-8-19(27)26(24-14)13-20(28)25-9-3-6-18(25)21-23-12-17(29-21)11-15-4-2-5-16(22)10-15/h2,4-5,7-8,10,12,18H,3,6,9,11,13H2,1H3/t18-/m1/s1
• InChIKey: TVALKEKNUCUCKK-GOSISDBHSA-N
• XLogP: 2.63
• TPSA: 81.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.42
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one?

The IUPAC name of 2-[2-[(2R)-2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one (CID 125004789) is 2-[2-[(2R)-2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one.

What is the SMILES notation for 2-[2-[(2R)-2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one?

The canonical SMILES for 2-[2-[(2R)-2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one is Cc1ccc(=O)n(CC(=O)N2CCC[C@@H]2c2ncc(Cc3cccc(F)c3)o2)n1.

What is the InChIKey of 2-[2-[(2R)-2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one?

The InChIKey is TVALKEKNUCUCKK-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-14-7-8-19(27)26(24-14)13-20(28)25-9-3-6-18(25)21-23-12-17(29-21)11-15-4-2-5-16(22)10-15/h2,4-5,7-8,10,12,18H,3,6,9,11,13H2,1H3/t18-/m1/s1.

What are the key properties of 2-[2-[(2R)-2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one?

2-[2-[(2R)-2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one has a molecular weight of 396.42 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2R)-2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 125004789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).