propan-2-yl 4-[[5-[6-[(3R,4S)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate

C27H33FN6O4 — CID 46894148

About propan-2-yl 4-[[5-[6-[(3R,4S)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate

propan-2-yl 4-[[5-[6-[(3R,4S)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate (PubChem CID 46894148) has the molecular formula C27H33FN6O4 and a molecular weight of 524.60 g/mol. Its IUPAC name is propan-2-yl 4-[[5-[6-[(3R,4S)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-[[5-[6-[(3R,4S)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate
• PubChem CID: 46894148
• Molecular Formula: C27H33FN6O4
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.25
• IUPAC Name: propan-2-yl 4-[[5-[6-[(3R,4S)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate
• SMILES: CC(C)OC(=O)N1CCC(OCc2noc(-c3ccc(N4C[C@H](c5ccccc5F)[C@@H](N)C4)nc3)n2)CC1
• InChI: InChI=1S/C27H33FN6O4/c1-17(2)37-27(35)33-11-9-19(10-12-33)36-16-24-31-26(38-32-24)18-7-8-25(30-13-18)34-14-21(23(29)15-34)20-5-3-4-6-22(20)28/h3-8,13,17,19,21,23H,9-12,14-16,29H2,1-2H3/t21-,23+/m1/s1
• InChIKey: HFLMKQIRAOYMIS-GGAORHGYSA-N
• XLogP: 3.73
• TPSA: 119.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[5-[6-[(3R,4S)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate?

The IUPAC name of propan-2-yl 4-[[5-[6-[(3R,4S)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate (CID 46894148) is propan-2-yl 4-[[5-[6-[(3R,4S)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate.

What is the SMILES notation for propan-2-yl 4-[[5-[6-[(3R,4S)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate?

The canonical SMILES for propan-2-yl 4-[[5-[6-[(3R,4S)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(OCc2noc(-c3ccc(N4C[C@H](c5ccccc5F)[C@@H](N)C4)nc3)n2)CC1.

What is the InChIKey of propan-2-yl 4-[[5-[6-[(3R,4S)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate?

The InChIKey is HFLMKQIRAOYMIS-GGAORHGYSA-N. The full InChI is InChI=1S/C27H33FN6O4/c1-17(2)37-27(35)33-11-9-19(10-12-33)36-16-24-31-26(38-32-24)18-7-8-25(30-13-18)34-14-21(23(29)15-34)20-5-3-4-6-22(20)28/h3-8,13,17,19,21,23H,9-12,14-16,29H2,1-2H3/t21-,23+/m1/s1.

What are the key properties of propan-2-yl 4-[[5-[6-[(3R,4S)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate?

propan-2-yl 4-[[5-[6-[(3R,4S)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate has a molecular weight of 524.60 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[[5-[6-[(3R,4S)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 46894148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).