tert-butyl 3-[(S)-[5-[5-(1-acetylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate

C32H40FN5O5 — CID 157026062

About tert-butyl 3-[(S)-[5-[5-(1-acetylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate

tert-butyl 3-[(S)-[5-[5-(1-acetylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate (PubChem CID 157026062) has the molecular formula C32H40FN5O5 and a molecular weight of 593.70 g/mol. Its IUPAC name is tert-butyl 3-[(S)-[5-[5-(1-acetylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(S)-[5-[5-(1-acetylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate
• PubChem CID: 157026062
• Molecular Formula: C32H40FN5O5
• Molecular Weight: 593.70 g/mol
• Exact Mass: 593.30
• IUPAC Name: tert-butyl 3-[(S)-[5-[5-(1-acetylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate
• SMILES: CC(=O)N1CCC(c2nc(-c3cncc([C@@](O)(c4ccc(C(C)C)cc4)C4(F)CN(C(=O)OC(C)(C)C)C4)c3)no2)CC1
• InChI: InChI=1S/C32H40FN5O5/c1-20(2)22-7-9-25(10-8-22)32(41,31(33)18-38(19-31)29(40)42-30(4,5)6)26-15-24(16-34-17-26)27-35-28(43-36-27)23-11-13-37(14-12-23)21(3)39/h7-10,15-17,20,23,41H,11-14,18-19H2,1-6H3/t32-/m0/s1
• InChIKey: RCQYUPXINMUDIB-YTTGMZPUSA-N
• XLogP: 5.18
• TPSA: 121.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.70
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(S)-[5-[5-(1-acetylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[(S)-[5-[5-(1-acetylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate (CID 157026062) is tert-butyl 3-[(S)-[5-[5-(1-acetylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[(S)-[5-[5-(1-acetylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[(S)-[5-[5-(1-acetylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate is CC(=O)N1CCC(c2nc(-c3cncc([C@@](O)(c4ccc(C(C)C)cc4)C4(F)CN(C(=O)OC(C)(C)C)C4)c3)no2)CC1.

What is the InChIKey of tert-butyl 3-[(S)-[5-[5-(1-acetylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate?

The InChIKey is RCQYUPXINMUDIB-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H40FN5O5/c1-20(2)22-7-9-25(10-8-22)32(41,31(33)18-38(19-31)29(40)42-30(4,5)6)26-15-24(16-34-17-26)27-35-28(43-36-27)23-11-13-37(14-12-23)21(3)39/h7-10,15-17,20,23,41H,11-14,18-19H2,1-6H3/t32-/m0/s1.

What are the key properties of tert-butyl 3-[(S)-[5-[5-(1-acetylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate?

tert-butyl 3-[(S)-[5-[5-(1-acetylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate has a molecular weight of 593.70 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(S)-[5-[5-(1-acetylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate is sourced from PubChem (CID 157026062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).