(3R)-3-amino-1-[2-[3-(1-fluorocyclopropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

C19H20F4N4O2 — CID 143151305

About (3R)-3-amino-1-[2-[3-(1-fluorocyclopropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

(3R)-3-amino-1-[2-[3-(1-fluorocyclopropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 143151305) has the molecular formula C19H20F4N4O2 and a molecular weight of 412.39 g/mol. Its IUPAC name is (3R)-3-amino-1-[2-[3-(1-fluorocyclopropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

• Compound Name: (3R)-3-amino-1-[2-[3-(1-fluorocyclopropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
• PubChem CID: 143151305
• Molecular Formula: C19H20F4N4O2
• Molecular Weight: 412.39 g/mol
• Exact Mass: 412.15
• IUPAC Name: (3R)-3-amino-1-[2-[3-(1-fluorocyclopropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
• SMILES: N[C@@H](CC(=O)N1CCCC1c1nc(C2(F)CC2)no1)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C19H20F4N4O2/c20-12-9-14(22)13(21)7-10(12)6-11(24)8-16(28)27-5-1-2-15(27)17-25-18(26-29-17)19(23)3-4-19/h7,9,11,15H,1-6,8,24H2/t11-,15?/m1/s1
• InChIKey: NWNQYFQZPMKOAH-ZRKZCGFPSA-N
• XLogP: 3.07
• TPSA: 85.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.39
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[2-[3-(1-fluorocyclopropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

The IUPAC name of (3R)-3-amino-1-[2-[3-(1-fluorocyclopropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 143151305) is (3R)-3-amino-1-[2-[3-(1-fluorocyclopropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

What is the SMILES notation for (3R)-3-amino-1-[2-[3-(1-fluorocyclopropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

The canonical SMILES for (3R)-3-amino-1-[2-[3-(1-fluorocyclopropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is N[C@@H](CC(=O)N1CCCC1c1nc(C2(F)CC2)no1)Cc1cc(F)c(F)cc1F.

What is the InChIKey of (3R)-3-amino-1-[2-[3-(1-fluorocyclopropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

The InChIKey is NWNQYFQZPMKOAH-ZRKZCGFPSA-N. The full InChI is InChI=1S/C19H20F4N4O2/c20-12-9-14(22)13(21)7-10(12)6-11(24)8-16(28)27-5-1-2-15(27)17-25-18(26-29-17)19(23)3-4-19/h7,9,11,15H,1-6,8,24H2/t11-,15?/m1/s1.

What are the key properties of (3R)-3-amino-1-[2-[3-(1-fluorocyclopropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?

(3R)-3-amino-1-[2-[3-(1-fluorocyclopropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 412.39 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-1-[2-[3-(1-fluorocyclopropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 143151305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).