4-[(3S)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one

C22H21FN4O3 — CID 136774977

About 4-[(3S)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one

4-[(3S)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one (PubChem CID 136774977) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is 4-[(3S)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[(3S)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
• PubChem CID: 136774977
• Molecular Formula: C22H21FN4O3
• Molecular Weight: 408.43 g/mol
• Exact Mass: 408.16
• IUPAC Name: 4-[(3S)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
• SMILES: C[C@H](Oc1cccc(F)c1)C(=O)N1CC[C@H](c2cc(=O)[nH]c(-c3ccccn3)n2)C1
• InChI: InChI=1S/C22H21FN4O3/c1-14(30-17-6-4-5-16(23)11-17)22(29)27-10-8-15(13-27)19-12-20(28)26-21(25-19)18-7-2-3-9-24-18/h2-7,9,11-12,14-15H,8,10,13H2,1H3,(H,25,26,28)/t14-,15-/m0/s1
• InChIKey: SNESGIXLYNGAPG-GJZGRUSLSA-N
• XLogP: 2.75
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.43
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one?

The IUPAC name of 4-[(3S)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one (CID 136774977) is 4-[(3S)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one.

What is the SMILES notation for 4-[(3S)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one?

The canonical SMILES for 4-[(3S)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one is C[C@H](Oc1cccc(F)c1)C(=O)N1CC[C@H](c2cc(=O)[nH]c(-c3ccccn3)n2)C1.

What is the InChIKey of 4-[(3S)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one?

The InChIKey is SNESGIXLYNGAPG-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-14(30-17-6-4-5-16(23)11-17)22(29)27-10-8-15(13-27)19-12-20(28)26-21(25-19)18-7-2-3-9-24-18/h2-7,9,11-12,14-15H,8,10,13H2,1H3,(H,25,26,28)/t14-,15-/m0/s1.

What are the key properties of 4-[(3S)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one?

4-[(3S)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one has a molecular weight of 408.43 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136774977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).