[(2S)-2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-[2-[(3-fluorophenyl)methyl]-4-pyridinyl]methanone

C27H23F2N3O2 — CID 129455330

About [(2S)-2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-[2-[(3-fluorophenyl)methyl]-4-pyridinyl]methanone

[(2S)-2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-[2-[(3-fluorophenyl)methyl]-4-pyridinyl]methanone (PubChem CID 129455330) has the molecular formula C27H23F2N3O2 and a molecular weight of 459.50 g/mol. Its IUPAC name is [(2S)-2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-[2-[(3-fluorophenyl)methyl]-4-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(2S)-2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-[2-[(3-fluorophenyl)methyl]-4-pyridinyl]methanone
• PubChem CID: 129455330
• Molecular Formula: C27H23F2N3O2
• Molecular Weight: 459.50 g/mol
• Exact Mass: 459.18
• IUPAC Name: [(2S)-2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-[2-[(3-fluorophenyl)methyl]-4-pyridinyl]methanone
• SMILES: O=C(c1ccnc(Cc2cccc(F)c2)c1)N1CCC[C@H]1c1ncc(Cc2cccc(F)c2)o1
• InChI: InChI=1S/C27H23F2N3O2/c28-21-6-1-4-18(12-21)14-23-16-20(9-10-30-23)27(33)32-11-3-8-25(32)26-31-17-24(34-26)15-19-5-2-7-22(29)13-19/h1-2,4-7,9-10,12-13,16-17,25H,3,8,11,14-15H2/t25-/m0/s1
• InChIKey: HZGDWYZEWKTLAM-VWLOTQADSA-N
• XLogP: 5.51
• TPSA: 59.23 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.50
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-[2-[(3-fluorophenyl)methyl]-4-pyridinyl]methanone?

The IUPAC name of [(2S)-2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-[2-[(3-fluorophenyl)methyl]-4-pyridinyl]methanone (CID 129455330) is [(2S)-2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-[2-[(3-fluorophenyl)methyl]-4-pyridinyl]methanone.

What is the SMILES notation for [(2S)-2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-[2-[(3-fluorophenyl)methyl]-4-pyridinyl]methanone?

The canonical SMILES for [(2S)-2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-[2-[(3-fluorophenyl)methyl]-4-pyridinyl]methanone is O=C(c1ccnc(Cc2cccc(F)c2)c1)N1CCC[C@H]1c1ncc(Cc2cccc(F)c2)o1.

What is the InChIKey of [(2S)-2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-[2-[(3-fluorophenyl)methyl]-4-pyridinyl]methanone?

The InChIKey is HZGDWYZEWKTLAM-VWLOTQADSA-N. The full InChI is InChI=1S/C27H23F2N3O2/c28-21-6-1-4-18(12-21)14-23-16-20(9-10-30-23)27(33)32-11-3-8-25(32)26-31-17-24(34-26)15-19-5-2-7-22(29)13-19/h1-2,4-7,9-10,12-13,16-17,25H,3,8,11,14-15H2/t25-/m0/s1.

What are the key properties of [(2S)-2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-[2-[(3-fluorophenyl)methyl]-4-pyridinyl]methanone?

[(2S)-2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-[2-[(3-fluorophenyl)methyl]-4-pyridinyl]methanone has a molecular weight of 459.50 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-[2-[(3-fluorophenyl)methyl]-4-pyridinyl]methanone is sourced from PubChem (CID 129455330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).