1-[4-[[5-[4-[(2S)-2-amino-3-oxo-3-pyrrolidin-1-ylpropyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-3-methylbutan-1-one

C29H39FN4O3 — CID 66823029

About 1-[4-[[5-[4-[(2S)-2-amino-3-oxo-3-pyrrolidin-1-ylpropyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-3-methylbutan-1-one

1-[4-[[5-[4-[(2S)-2-amino-3-oxo-3-pyrrolidin-1-ylpropyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 66823029) has the molecular formula C29H39FN4O3 and a molecular weight of 510.65 g/mol. Its IUPAC name is 1-[4-[[5-[4-[(2S)-2-amino-3-oxo-3-pyrrolidin-1-ylpropyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[4-[[5-[4-[(2S)-2-amino-3-oxo-3-pyrrolidin-1-ylpropyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-3-methylbutan-1-one
• PubChem CID: 66823029
• Molecular Formula: C29H39FN4O3
• Molecular Weight: 510.65 g/mol
• Exact Mass: 510.30
• IUPAC Name: 1-[4-[[5-[4-[(2S)-2-amino-3-oxo-3-pyrrolidin-1-ylpropyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-3-methylbutan-1-one
• SMILES: CC(C)CC(=O)N1CCC(COc2ccc(-c3ccc(C[C@H](N)C(=O)N4CCCC4)c(F)c3)cn2)CC1
• InChI: InChI=1S/C29H39FN4O3/c1-20(2)15-28(35)33-13-9-21(10-14-33)19-37-27-8-7-24(18-32-27)22-5-6-23(25(30)16-22)17-26(31)29(36)34-11-3-4-12-34/h5-8,16,18,20-21,26H,3-4,9-15,17,19,31H2,1-2H3/t26-/m0/s1
• InChIKey: PJAKJNZVNRVQHN-SANMLTNESA-N
• XLogP: 4.04
• TPSA: 88.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.65
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[4-[(2S)-2-amino-3-oxo-3-pyrrolidin-1-ylpropyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-3-methylbutan-1-one?

The IUPAC name of 1-[4-[[5-[4-[(2S)-2-amino-3-oxo-3-pyrrolidin-1-ylpropyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-3-methylbutan-1-one (CID 66823029) is 1-[4-[[5-[4-[(2S)-2-amino-3-oxo-3-pyrrolidin-1-ylpropyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-3-methylbutan-1-one.

What is the SMILES notation for 1-[4-[[5-[4-[(2S)-2-amino-3-oxo-3-pyrrolidin-1-ylpropyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-3-methylbutan-1-one?

The canonical SMILES for 1-[4-[[5-[4-[(2S)-2-amino-3-oxo-3-pyrrolidin-1-ylpropyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCC(COc2ccc(-c3ccc(C[C@H](N)C(=O)N4CCCC4)c(F)c3)cn2)CC1.

What is the InChIKey of 1-[4-[[5-[4-[(2S)-2-amino-3-oxo-3-pyrrolidin-1-ylpropyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-3-methylbutan-1-one?

The InChIKey is PJAKJNZVNRVQHN-SANMLTNESA-N. The full InChI is InChI=1S/C29H39FN4O3/c1-20(2)15-28(35)33-13-9-21(10-14-33)19-37-27-8-7-24(18-32-27)22-5-6-23(25(30)16-22)17-26(31)29(36)34-11-3-4-12-34/h5-8,16,18,20-21,26H,3-4,9-15,17,19,31H2,1-2H3/t26-/m0/s1.

What are the key properties of 1-[4-[[5-[4-[(2S)-2-amino-3-oxo-3-pyrrolidin-1-ylpropyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-3-methylbutan-1-one?

1-[4-[[5-[4-[(2S)-2-amino-3-oxo-3-pyrrolidin-1-ylpropyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 510.65 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-[4-[(2S)-2-amino-3-oxo-3-pyrrolidin-1-ylpropyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 66823029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).