(3S)-3-amino-1-[5-fluoro-4-[2-[(2R,6S)-6-(hydroxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]-4,4-bis(4-fluorophenyl)butan-2-one

C28H30F3N3O3 — CID 159480599

About (3S)-3-amino-1-[5-fluoro-4-[2-[(2R,6S)-6-(hydroxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]-4,4-bis(4-fluorophenyl)butan-2-one

(3S)-3-amino-1-[5-fluoro-4-[2-[(2R,6S)-6-(hydroxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]-4,4-bis(4-fluorophenyl)butan-2-one (PubChem CID 159480599) has the molecular formula C28H30F3N3O3 and a molecular weight of 513.56 g/mol. Its IUPAC name is (3S)-3-amino-1-[5-fluoro-4-[2-[(2R,6S)-6-(hydroxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]-4,4-bis(4-fluorophenyl)butan-2-one.

Molecular Properties

• Compound Name: (3S)-3-amino-1-[5-fluoro-4-[2-[(2R,6S)-6-(hydroxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]-4,4-bis(4-fluorophenyl)butan-2-one
• PubChem CID: 159480599
• Molecular Formula: C28H30F3N3O3
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.22
• IUPAC Name: (3S)-3-amino-1-[5-fluoro-4-[2-[(2R,6S)-6-(hydroxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]-4,4-bis(4-fluorophenyl)butan-2-one
• SMILES: N[C@H](C(=O)Cc1cncc(F)c1CC[C@@H]1CNC[C@@H](CO)O1)C(c1ccc(F)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C28H30F3N3O3/c29-20-5-1-17(2-6-20)27(18-3-7-21(30)8-4-18)28(32)26(36)11-19-12-33-15-25(31)24(19)10-9-22-13-34-14-23(16-35)37-22/h1-8,12,15,22-23,27-28,34-35H,9-11,13-14,16,32H2/t22-,23+,28-/m1/s1
• InChIKey: LWYJUSXAJXCVIB-AWVRMFGXSA-N
• XLogP: 3.05
• TPSA: 97.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-[5-fluoro-4-[2-[(2R,6S)-6-(hydroxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]-4,4-bis(4-fluorophenyl)butan-2-one?

The IUPAC name of (3S)-3-amino-1-[5-fluoro-4-[2-[(2R,6S)-6-(hydroxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]-4,4-bis(4-fluorophenyl)butan-2-one (CID 159480599) is (3S)-3-amino-1-[5-fluoro-4-[2-[(2R,6S)-6-(hydroxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]-4,4-bis(4-fluorophenyl)butan-2-one.

What is the SMILES notation for (3S)-3-amino-1-[5-fluoro-4-[2-[(2R,6S)-6-(hydroxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]-4,4-bis(4-fluorophenyl)butan-2-one?

The canonical SMILES for (3S)-3-amino-1-[5-fluoro-4-[2-[(2R,6S)-6-(hydroxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]-4,4-bis(4-fluorophenyl)butan-2-one is N[C@H](C(=O)Cc1cncc(F)c1CC[C@@H]1CNC[C@@H](CO)O1)C(c1ccc(F)cc1)c1ccc(F)cc1.

What is the InChIKey of (3S)-3-amino-1-[5-fluoro-4-[2-[(2R,6S)-6-(hydroxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]-4,4-bis(4-fluorophenyl)butan-2-one?

The InChIKey is LWYJUSXAJXCVIB-AWVRMFGXSA-N. The full InChI is InChI=1S/C28H30F3N3O3/c29-20-5-1-17(2-6-20)27(18-3-7-21(30)8-4-18)28(32)26(36)11-19-12-33-15-25(31)24(19)10-9-22-13-34-14-23(16-35)37-22/h1-8,12,15,22-23,27-28,34-35H,9-11,13-14,16,32H2/t22-,23+,28-/m1/s1.

What are the key properties of (3S)-3-amino-1-[5-fluoro-4-[2-[(2R,6S)-6-(hydroxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]-4,4-bis(4-fluorophenyl)butan-2-one?

(3S)-3-amino-1-[5-fluoro-4-[2-[(2R,6S)-6-(hydroxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]-4,4-bis(4-fluorophenyl)butan-2-one has a molecular weight of 513.56 g/mol, XLogP of 3.05, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-1-[5-fluoro-4-[2-[(2R,6S)-6-(hydroxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]-4,4-bis(4-fluorophenyl)butan-2-one is sourced from PubChem (CID 159480599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).