tert-butyl (2S)-2-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]phenyl]pyrrolidine-1-carboxylate

C32H36FN5O3 — CID 155425860

About tert-butyl (2S)-2-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]phenyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]phenyl]pyrrolidine-1-carboxylate (PubChem CID 155425860) has the molecular formula C32H36FN5O3 and a molecular weight of 557.67 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]phenyl]pyrrolidine-1-carboxylate
• PubChem CID: 155425860
• Molecular Formula: C32H36FN5O3
• Molecular Weight: 557.67 g/mol
• Exact Mass: 557.28
• IUPAC Name: tert-butyl (2S)-2-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]phenyl]pyrrolidine-1-carboxylate
• SMILES: CC(=O)N1CC=C(c2ccc(-c3cnc(N)c(-c4ccnc(F)c4)c3)cc2[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C32H36FN5O3/c1-20(39)37-14-10-21(11-15-37)25-8-7-22(16-27(25)28-6-5-13-38(28)31(40)41-32(2,3)4)24-17-26(30(34)36-19-24)23-9-12-35-29(33)18-23/h7-10,12,16-19,28H,5-6,11,13-15H2,1-4H3,(H2,34,36)/t28-/m0/s1
• InChIKey: LJQRQXHQJCWADB-NDEPHWFRSA-N
• XLogP: 6.24
• TPSA: 101.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.67
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]phenyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]phenyl]pyrrolidine-1-carboxylate (CID 155425860) is tert-butyl (2S)-2-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]phenyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]phenyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]phenyl]pyrrolidine-1-carboxylate is CC(=O)N1CC=C(c2ccc(-c3cnc(N)c(-c4ccnc(F)c4)c3)cc2[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl (2S)-2-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]phenyl]pyrrolidine-1-carboxylate?

The InChIKey is LJQRQXHQJCWADB-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H36FN5O3/c1-20(39)37-14-10-21(11-15-37)25-8-7-22(16-27(25)28-6-5-13-38(28)31(40)41-32(2,3)4)24-17-26(30(34)36-19-24)23-9-12-35-29(33)18-23/h7-10,12,16-19,28H,5-6,11,13-15H2,1-4H3,(H2,34,36)/t28-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]phenyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]phenyl]pyrrolidine-1-carboxylate has a molecular weight of 557.67 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-[6-amino-5-(2-fluoro-4-pyridinyl)-3-pyridinyl]phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155425860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).