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

C34H41FN6O7S — CID 46917171

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

4-methylbenzenesulfonic acid;propan-2-yl 4-[[3-[6-[(3R,4S)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate (PubChem CID 46917171) has the molecular formula C34H41FN6O7S and a molecular weight of 696.80 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;propan-2-yl 4-[[3-[6-[(3R,4S)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 4-methylbenzenesulfonic acid;propan-2-yl 4-[[3-[6-[(3R,4S)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate
• PubChem CID: 46917171
• Molecular Formula: C34H41FN6O7S
• Molecular Weight: 696.80 g/mol
• Exact Mass: 696.27
• IUPAC Name: 4-methylbenzenesulfonic acid;propan-2-yl 4-[[3-[6-[(3R,4S)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate
• SMILES: CC(C)OC(=O)N1CCC(OCc2nc(-c3ccc(N4C[C@H](c5ccccc5F)[C@@H](N)C4)nc3)no2)CC1.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C27H33FN6O4.C7H8O3S/c1-17(2)37-27(35)33-11-9-19(10-12-33)36-16-25-31-26(32-38-25)18-7-8-24(30-13-18)34-14-21(23(29)15-34)20-5-3-4-6-22(20)28;1-6-2-4-7(5-3-6)11(8,9)10/h3-8,13,17,19,21,23H,9-12,14-16,29H2,1-2H3;2-5H,1H3,(H,8,9,10)/t21-,23+;/m1./s1
• InChIKey: PASUYBDEVZULSB-QRIJJCFISA-N
• XLogP: 4.97
• TPSA: 174.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.80
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-methylbenzenesulfonic acid;propan-2-yl 4-[[3-[6-[(3R,4S)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate (CID 46917171) is 4-methylbenzenesulfonic acid;propan-2-yl 4-[[3-[6-[(3R,4S)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate.

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

The canonical SMILES for 4-methylbenzenesulfonic acid;propan-2-yl 4-[[3-[6-[(3R,4S)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(OCc2nc(-c3ccc(N4C[C@H](c5ccccc5F)[C@@H](N)C4)nc3)no2)CC1.Cc1ccc(S(=O)(=O)O)cc1.

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

The InChIKey is PASUYBDEVZULSB-QRIJJCFISA-N. The full InChI is InChI=1S/C27H33FN6O4.C7H8O3S/c1-17(2)37-27(35)33-11-9-19(10-12-33)36-16-25-31-26(32-38-25)18-7-8-24(30-13-18)34-14-21(23(29)15-34)20-5-3-4-6-22(20)28;1-6-2-4-7(5-3-6)11(8,9)10/h3-8,13,17,19,21,23H,9-12,14-16,29H2,1-2H3;2-5H,1H3,(H,8,9,10)/t21-,23+;/m1./s1.

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

4-methylbenzenesulfonic acid;propan-2-yl 4-[[3-[6-[(3R,4S)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate has a molecular weight of 696.80 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methylbenzenesulfonic acid;propan-2-yl 4-[[3-[6-[(3R,4S)-3-amino-4-(2-fluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 46917171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).